4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine

C14H13N5S — CID 142249451

IUPAC4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine
SMILESNc1ccc(Sc2nncn2-c2ccccc2)c(N)c1
InChIInChI=1S/C14H13N5S/c15-10-6-7-13(12(16)8-10)20-14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,15-16H2
InChIKeyUMCABMLTPDLXLX-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.58
Rot. Bonds3

About 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine

4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine (PubChem CID 142249451) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine
PubChem CID142249451
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine
SMILESNc1ccc(Sc2nncn2-c2ccccc2)c(N)c1
InChIInChI=1S/C14H13N5S/c15-10-6-7-13(12(16)8-10)20-14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,15-16H2
InChIKeyUMCABMLTPDLXLX-UHFFFAOYSA-N
XLogP2.58
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-1,2,4-triazol-3-amine
CID 12949094
4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 115297043
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
4-[1-(4-phenyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
CID 115914195
5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 62710247
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
CID 2453714
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine?
The IUPAC name of 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine (CID 142249451) is 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine?
The canonical SMILES for 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine is Nc1ccc(Sc2nncn2-c2ccccc2)c(N)c1.
What is the InChIKey of 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine?
The InChIKey is UMCABMLTPDLXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c15-10-6-7-13(12(16)8-10)20-14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,15-16H2.
What are the key properties of 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine?
4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine has a molecular weight of 283.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine is sourced from PubChem (CID 142249451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).