TT4

1-phenyl-1H-1,2,4-triazole-3,5-diamine

Created:	2015-01-15
Last modified:	2015-08-12

Find Related PDB Entry
2 entries where TT4 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	11

2D diagram of TT4

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-phenyl-1H-1,2,4-triazole-3,5-diamine
Systematic Name (OpenEye OEToolkits)	1-phenyl-1,2,4-triazole-3,5-diamine
Formula	C₈ H₉ N₅
Molecular Weight	175.191
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(N)n(nc1N)c2ccccc2
SMILES	CACTVS	3.385	Nc1nn(c2ccccc2)c(N)n1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)n2c(nc(n2)N)N
Canonical SMILES	CACTVS	3.385	Nc1nn(c2ccccc2)c(N)n1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)n2c(nc(n2)N)N
InChI	InChI	1.03	InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
InChIKey	InChI	1.03	QCYJCZJMOAWVPC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	98510

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.