N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H21ClF3N5OS — CID 19727637

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19727637) has the molecular formula C29H21ClF3N5OS and a molecular weight of 580.04 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19727637
• Molecular Formula: C29H21ClF3N5OS
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C29H21ClF3N5OS/c1-2-14-38-27(21-16-24(18-8-4-3-5-9-18)34-23-11-7-6-10-20(21)23)36-37-28(38)40-17-26(39)35-25-15-19(29(31,32)33)12-13-22(25)30/h2-13,15-16H,1,14,17H2,(H,35,39)
• InChIKey: STZVMIFLSMNSMU-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19727637) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12.

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

The InChIKey is STZVMIFLSMNSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5OS/c1-2-14-38-27(21-16-24(18-8-4-3-5-9-18)34-23-11-7-6-10-20(21)23)36-37-28(38)40-17-26(39)35-25-15-19(29(31,32)33)12-13-22(25)30/h2-13,15-16H,1,14,17H2,(H,35,39).

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 580.04 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19727637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).