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

C27H27N5OS — CID 42977974

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

N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42977974) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 42977974
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(SC(C)C(=O)NC2CC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
• InChI: InChI=1S/C27H27N5OS/c1-4-15-32-25(30-31-27(32)34-18(3)26(33)28-20-13-14-20)22-16-24(19-11-9-17(2)10-12-19)29-23-8-6-5-7-21(22)23/h4-12,16,18,20H,1,13-15H2,2-3H3,(H,28,33)
• InChIKey: DHLYHUBKSDEFOS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.41
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 N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42977974) is N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)NC2CC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12.

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

The InChIKey is DHLYHUBKSDEFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-4-15-32-25(30-31-27(32)34-18(3)26(33)28-20-13-14-20)22-16-24(19-11-9-17(2)10-12-19)29-23-8-6-5-7-21(22)23/h4-12,16,18,20H,1,13-15H2,2-3H3,(H,28,33).

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

N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42977974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).