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

C18H14ClF3N4OS2 — CID 2034816

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2034816) has the molecular formula C18H14ClF3N4OS2 and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 2034816
• Molecular Formula: C18H14ClF3N4OS2
• Molecular Weight: 458.92 g/mol
• Exact Mass: 458.02
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccs1
• InChI: InChI=1S/C18H14ClF3N4OS2/c1-2-7-26-16(14-4-3-8-28-14)24-25-17(26)29-10-15(27)23-11-5-6-13(19)12(9-11)18(20,21)22/h2-6,8-9H,1,7,10H2,(H,23,27)
• InChIKey: XFNDDJAYLFPYBP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.92
LogP ≤ 5	5.60
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-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2034816) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccs1.

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

The InChIKey is XFNDDJAYLFPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS2/c1-2-7-26-16(14-4-3-8-28-14)24-25-17(26)29-10-15(27)23-11-5-6-13(19)12(9-11)18(20,21)22/h2-6,8-9H,1,7,10H2,(H,23,27).

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 458.92 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2034816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).