3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C18H15ClN4S — CID 8011841

IUPAC3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1cccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15ClN4S/c1-13-4-2-5-16(12-13)23-17(14-6-8-15(19)9-7-14)21-22-18(23)24-11-3-10-20/h2,4-9,12H,3,11H2,1H3
InChIKeyXHQFZOIPXASTHF-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.90
Rot. Bonds5

About 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 8011841) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID8011841
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Name3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1cccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15ClN4S/c1-13-4-2-5-16(12-13)23-17(14-6-8-15(19)9-7-14)21-22-18(23)24-11-3-10-20/h2,4-9,12H,3,11H2,1H3
InChIKeyXHQFZOIPXASTHF-UHFFFAOYSA-N
XLogP4.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile 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-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 26482209
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 52633740
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433030
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560232

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 8011841) is 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is Cc1cccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is XHQFZOIPXASTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S/c1-13-4-2-5-16(12-13)23-17(14-6-8-15(19)9-7-14)21-22-18(23)24-11-3-10-20/h2,4-9,12H,3,11H2,1H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 354.87 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 8011841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).