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

C19H16N4S — CID 4675983

IUPAC4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H16N4S/c1-2-12-23-18(17-6-4-3-5-7-17)21-22-19(23)24-14-16-10-8-15(13-20)9-11-16/h2-11H,1,12,14H2
InChIKeyBZECSDGWDJOEPN-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.30
Rot. Bonds6

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

4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 4675983) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID4675983
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H16N4S/c1-2-12-23-18(17-6-4-3-5-7-17)21-22-19(23)24-14-16-10-8-15(13-20)9-11-16/h2-11H,1,12,14H2
InChIKeyBZECSDGWDJOEPN-UHFFFAOYSA-N
XLogP4.30
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 4675983) is 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1.
What is the InChIKey of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BZECSDGWDJOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-12-23-18(17-6-4-3-5-7-17)21-22-19(23)24-14-16-10-8-15(13-20)9-11-16/h2-11H,1,12,14H2.
What are the key properties of 4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 332.43 g/mol, XLogP of 4.30, 6 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)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4675983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).