2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide

C28H29N5O4S — CID 19802748

About 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide

2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide (PubChem CID 19802748) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
• PubChem CID: 19802748
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
• SMILES: CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(OC(C(N)=O)c2ccccc2)cc1
• InChI: InChI=1S/C28H29N5O4S/c1-2-3-9-25-30-31-28(38-19-21-10-14-23(15-11-21)33(35)36)32(25)18-20-12-16-24(17-13-20)37-26(27(29)34)22-7-5-4-6-8-22/h4-8,10-17,26H,2-3,9,18-19H2,1H3,(H2,29,34)
• InChIKey: XUOGQSGPCPQMDW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 126.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide?

The IUPAC name of 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide (CID 19802748) is 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide.

What is the SMILES notation for 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide?

The canonical SMILES for 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide is CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(OC(C(N)=O)c2ccccc2)cc1.

What is the InChIKey of 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide?

The InChIKey is XUOGQSGPCPQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-2-3-9-25-30-31-28(38-19-21-10-14-23(15-11-21)33(35)36)32(25)18-20-12-16-24(17-13-20)37-26(27(29)34)22-7-5-4-6-8-22/h4-8,10-17,26H,2-3,9,18-19H2,1H3,(H2,29,34).

What are the key properties of 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide?

2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide has a molecular weight of 531.64 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide is sourced from PubChem (CID 19802748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).