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

C16H11N5O2S — CID 165411409

IUPAC3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
SMILESCn1c(-c2cc(C#N)ccc2-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C16H11N5O2S/c1-20-15(18-19-16(20)24)14-7-10(9-17)5-6-13(14)11-3-2-4-12(8-11)21(22)23/h2-8H,1H3,(H,19,24)
InChIKeyYZPYIUBKUVAMMN-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.59
Rot. Bonds3

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

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile (PubChem CID 165411409) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
PubChem CID165411409
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
SMILESCn1c(-c2cc(C#N)ccc2-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C16H11N5O2S/c1-20-15(18-19-16(20)24)14-7-10(9-17)5-6-13(14)11-3-2-4-12(8-11)21(22)23/h2-8H,1H3,(H,19,24)
InChIKeyYZPYIUBKUVAMMN-UHFFFAOYSA-N
XLogP3.59
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile 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

3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile
CID 70273781
2-amino-4-(3-methylphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5209576
2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582
3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile
CID 114044451
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
CID 139350280

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile?
The IUPAC name of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile (CID 165411409) is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile.
What is the SMILES notation for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile?
The canonical SMILES for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile is Cn1c(-c2cc(C#N)ccc2-c2cccc([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile?
The InChIKey is YZPYIUBKUVAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c1-20-15(18-19-16(20)24)14-7-10(9-17)5-6-13(14)11-3-2-4-12(8-11)21(22)23/h2-8H,1H3,(H,19,24).
What are the key properties of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile?
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile has a molecular weight of 337.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile is sourced from PubChem (CID 165411409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).