(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C20H19N5S — CID 8522107

About (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 8522107) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
• PubChem CID: 8522107
• Molecular Formula: C20H19N5S
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.14
• IUPAC Name: (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
• SMILES: C=CCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C20H19N5S/c1-3-12-25-19(17-8-10-22-11-9-17)23-24-20(25)26-18(14-21)13-16-6-4-15(2)5-7-16/h3-11,18H,1,12-13H2,2H3/t18-/m1/s1
• InChIKey: WCSSZEVJLSVESY-GOSISDBHSA-N
• XLogP: 4.06
• TPSA: 67.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?

The IUPAC name of (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 8522107) is (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

What is the SMILES notation for (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?

The canonical SMILES for (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is C=CCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nnc1-c1ccncc1.

What is the InChIKey of (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?

The InChIKey is WCSSZEVJLSVESY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N5S/c1-3-12-25-19(17-8-10-22-11-9-17)23-24-20(25)26-18(14-21)13-16-6-4-15(2)5-7-16/h3-11,18H,1,12-13H2,2H3/t18-/m1/s1.

What are the key properties of (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?

(2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 361.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 8522107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).