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

C18H15N5S — CID 938001

IUPAC4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccn1
InChIInChI=1S/C18H15N5S/c1-2-11-23-17(16-5-3-4-10-20-16)21-22-18(23)24-13-15-8-6-14(12-19)7-9-15/h2-10H,1,11,13H2
InChIKeyIGQCBPAVJCDVGM-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.69
Rot. Bonds6

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

4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 938001) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID938001
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccn1
InChIInChI=1S/C18H15N5S/c1-2-11-23-17(16-5-3-4-10-20-16)21-22-18(23)24-13-15-8-6-14(12-19)7-9-15/h2-10H,1,11,13H2
InChIKeyIGQCBPAVJCDVGM-UHFFFAOYSA-N
XLogP3.69
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 938001) is 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccn1.
What is the InChIKey of 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is IGQCBPAVJCDVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c1-2-11-23-17(16-5-3-4-10-20-16)21-22-18(23)24-13-15-8-6-14(12-19)7-9-15/h2-10H,1,11,13H2.
What are the key properties of 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 333.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 938001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).