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

C23H24N4OS — CID 42972151

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide (PubChem CID 42972151) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
• PubChem CID: 42972151
• Molecular Formula: C23H24N4OS
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.17
• IUPAC Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccccc2-c2ccccc2)nnc1C1CC1
• InChI: InChI=1S/C23H24N4OS/c1-3-15-27-21(18-13-14-18)25-26-23(27)29-16(2)22(28)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h3-12,16,18H,1,13-15H2,2H3,(H,24,28)
• InChIKey: JGTUJZGZSGUXRC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide (CID 42972151) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide.

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

The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide is C=CCn1c(SC(C)C(=O)Nc2ccccc2-c2ccccc2)nnc1C1CC1.

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

The InChIKey is JGTUJZGZSGUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-3-15-27-21(18-13-14-18)25-26-23(27)29-16(2)22(28)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h3-12,16,18H,1,13-15H2,2H3,(H,24,28).

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide has a molecular weight of 404.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 42972151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).