4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide

C23H30N4O3S — CID 42734456

About 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide

4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide (PubChem CID 42734456) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
• PubChem CID: 42734456
• Molecular Formula: C23H30N4O3S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.20
• IUPAC Name: 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
• SMILES: CCCN(CCC)C(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1OC
• InChI: InChI=1S/C23H30N4O3S/c1-4-14-26(15-5-2)21(28)13-9-17-31-23-25-24-22(20-12-8-16-30-20)27(23)18-10-6-7-11-19(18)29-3/h6-8,10-12,16H,4-5,9,13-15,17H2,1-3H3
• InChIKey: PVNGAKDONKGMRL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide (CID 42734456) is 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide.

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

The canonical SMILES for 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide is CCCN(CCC)C(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1OC.

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

The InChIKey is PVNGAKDONKGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-4-14-26(15-5-2)21(28)13-9-17-31-23-25-24-22(20-12-8-16-30-20)27(23)18-10-6-7-11-19(18)29-3/h6-8,10-12,16H,4-5,9,13-15,17H2,1-3H3.

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

4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide has a molecular weight of 442.59 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide is sourced from PubChem (CID 42734456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).