N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide

C27H27N5O3S — CID 3970945

About N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide

N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide (PubChem CID 3970945) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
• PubChem CID: 3970945
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
• InChI: InChI=1S/C27H27N5O3S/c1-3-24(21-12-8-5-9-13-21)26(33)28-19(2)25-29-30-27(36-18-20-10-6-4-7-11-20)31(25)22-14-16-23(17-15-22)32(34)35/h4-17,19,24H,3,18H2,1-2H3,(H,28,33)
• InChIKey: UYNJWNMDXRYIEM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide (CID 3970945) is N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide.

What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide?

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide is CCC(C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1.

What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide?

The InChIKey is UYNJWNMDXRYIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-24(21-12-8-5-9-13-21)26(33)28-19(2)25-29-30-27(36-18-20-10-6-4-7-11-20)31(25)22-14-16-23(17-15-22)32(34)35/h4-17,19,24H,3,18H2,1-2H3,(H,28,33).

What are the key properties of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide?

N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide has a molecular weight of 501.61 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide is sourced from PubChem (CID 3970945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).