(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C25H23N5OS — CID 40808804

About (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40808804) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 40808804
• Molecular Formula: C25H23N5OS
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.16
• IUPAC Name: (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccncc1
• InChI: InChI=1S/C25H23N5OS/c1-3-17-30-23(20-13-15-26-16-14-20)28-29-25(30)32-18(2)24(31)27-22-12-8-7-11-21(22)19-9-5-4-6-10-19/h3-16,18H,1,17H2,2H3,(H,27,31)/t18-/m0/s1
• InChIKey: ZYGKPHHJHQYFNS-SFHVURJKSA-N
• XLogP: 5.31
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 40808804) is (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccncc1.

What is the InChIKey of (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is ZYGKPHHJHQYFNS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-3-17-30-23(20-13-15-26-16-14-20)28-29-25(30)32-18(2)24(31)27-22-12-8-7-11-21(22)19-9-5-4-6-10-19/h3-16,18H,1,17H2,2H3,(H,27,31)/t18-/m0/s1.

What are the key properties of (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 441.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40808804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).