4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile

C15H16N4S — CID 84601903

IUPAC4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESC=CCn1c(SCCCC#N)nnc1-c1ccccc1
InChIInChI=1S/C15H16N4S/c1-2-11-19-14(13-8-4-3-5-9-13)17-18-15(19)20-12-7-6-10-16/h2-5,8-9H,1,6-7,11-12H2
InChIKeyFZVREYPSBCJDOU-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.53
Rot. Bonds7

About 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile

4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 84601903) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID84601903
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESC=CCn1c(SCCCC#N)nnc1-c1ccccc1
InChIInChI=1S/C15H16N4S/c1-2-11-19-14(13-8-4-3-5-9-13)17-18-15(19)20-12-7-6-10-16/h2-5,8-9H,1,6-7,11-12H2
InChIKeyFZVREYPSBCJDOU-UHFFFAOYSA-N
XLogP3.53
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile 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-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78762826
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 112784313
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4782102
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
2-methyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 84601921

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (CID 84601903) is 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is C=CCn1c(SCCCC#N)nnc1-c1ccccc1.
What is the InChIKey of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is FZVREYPSBCJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-11-19-14(13-8-4-3-5-9-13)17-18-15(19)20-12-7-6-10-16/h2-5,8-9H,1,6-7,11-12H2.
What are the key properties of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 284.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 84601903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).