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

C25H32N4O2S — CID 42741716

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

4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide (PubChem CID 42741716) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide.

Molecular Properties

• Compound Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
• PubChem CID: 42741716
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
• SMILES: CCCN(CCC)C(=O)CCCSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1
• InChI: InChI=1S/C25H32N4O2S/c1-4-16-28(17-5-2)23(30)15-10-18-32-25-27-26-24(20-11-9-14-22(19-20)31-3)29(25)21-12-7-6-8-13-21/h6-9,11-14,19H,4-5,10,15-18H2,1-3H3
• InChIKey: NSAFUROGCBQKIE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide?

The IUPAC name of 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide (CID 42741716) is 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide.

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

The canonical SMILES for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide is CCCN(CCC)C(=O)CCCSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1.

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

The InChIKey is NSAFUROGCBQKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-4-16-28(17-5-2)23(30)15-10-18-32-25-27-26-24(20-11-9-14-22(19-20)31-3)29(25)21-12-7-6-8-13-21/h6-9,11-14,19H,4-5,10,15-18H2,1-3H3.

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

4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide has a molecular weight of 452.62 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide is sourced from PubChem (CID 42741716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).