N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H19ClF3N5O4S — CID 3142455

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3142455) has the molecular formula C22H19ClF3N5O4S and a molecular weight of 541.94 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3142455
• Molecular Formula: C22H19ClF3N5O4S
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H19ClF3N5O4S/c23-18-8-5-14(10-17(18)22(24,25)26)27-19(32)12-36-21-29-28-20(30(21)11-16-2-1-9-35-16)13-3-6-15(7-4-13)31(33)34/h3-8,10,16H,1-2,9,11-12H2,(H,27,32)
• InChIKey: RWVSYFNSOMKSID-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	5.44
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 N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3142455) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RWVSYFNSOMKSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4S/c23-18-8-5-14(10-17(18)22(24,25)26)27-19(32)12-36-21-29-28-20(30(21)11-16-2-1-9-35-16)13-3-6-15(7-4-13)31(33)34/h3-8,10,16H,1-2,9,11-12H2,(H,27,32).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 541.94 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3142455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).