4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide

C27H27N5O4S — CID 42810470

About 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide

4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide (PubChem CID 42810470) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
• PubChem CID: 42810470
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
• SMILES: CCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-4-17-30(2)26(33)21-7-5-19(6-8-21)18-37-27-29-28-25(20-9-11-23(12-10-20)32(34)35)31(27)22-13-15-24(36-3)16-14-22/h5-16H,4,17-18H2,1-3H3
• InChIKey: SGGMHWWNRGMHQO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 103.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?

The IUPAC name of 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide (CID 42810470) is 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide.

What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?

The canonical SMILES for 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide is CCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?

The InChIKey is SGGMHWWNRGMHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-4-17-30(2)26(33)21-7-5-19(6-8-21)18-37-27-29-28-25(20-9-11-23(12-10-20)32(34)35)31(27)22-13-15-24(36-3)16-14-22/h5-16H,4,17-18H2,1-3H3.

What are the key properties of 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?

4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide is sourced from PubChem (CID 42810470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).