4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile

C9H7N5S — CID 64571301

IUPAC4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C9H7N5S/c10-5-6-1-3-7(4-2-6)14-8(11)12-13-9(14)15/h1-4H,(H2,11,12)(H,13,15)
InChIKeyXNMMTBHUMUQAEJ-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.38
Rot. Bonds1

About 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile

4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile (PubChem CID 64571301) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
PubChem CID64571301
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C9H7N5S/c10-5-6-1-3-7(4-2-6)14-8(11)12-13-9(14)15/h1-4H,(H2,11,12)(H,13,15)
InChIKeyXNMMTBHUMUQAEJ-UHFFFAOYSA-N
XLogP1.38
TPSA83.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
The IUPAC name of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile (CID 64571301) is 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile.
What is the SMILES notation for 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
The canonical SMILES for 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile is N#Cc1ccc(-n2c(N)n[nH]c2=S)cc1.
What is the InChIKey of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
The InChIKey is XNMMTBHUMUQAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c10-5-6-1-3-7(4-2-6)14-8(11)12-13-9(14)15/h1-4H,(H2,11,12)(H,13,15).
What are the key properties of 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile?
4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile has a molecular weight of 217.26 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile is sourced from PubChem (CID 64571301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).