N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C24H30N4O2S — CID 5176411

About N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 5176411) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 5176411
• Molecular Formula: C24H30N4O2S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: CCC(C)NC(=O)CCCCSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1
• InChI: InChI=1S/C24H30N4O2S/c1-4-18(2)25-22(29)12-8-9-17-31-24-27-26-23(19-10-6-5-7-11-19)28(24)20-13-15-21(30-3)16-14-20/h5-7,10-11,13-16,18H,4,8-9,12,17H2,1-3H3,(H,25,29)
• InChIKey: BYBJRGKJANAZRC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 5176411) is N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The canonical SMILES for N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is CCC(C)NC(=O)CCCCSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1.

What is the InChIKey of N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The InChIKey is BYBJRGKJANAZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-18(2)25-22(29)12-8-9-17-31-24-27-26-23(19-10-6-5-7-11-19)28(24)20-13-15-21(30-3)16-14-20/h5-7,10-11,13-16,18H,4,8-9,12,17H2,1-3H3,(H,25,29).

What are the key properties of N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 438.60 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 5176411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).