N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H16ClF3N4O2S — CID 24619357

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24619357) has the molecular formula C19H16ClF3N4O2S and a molecular weight of 456.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 24619357
• Molecular Formula: C19H16ClF3N4O2S
• Molecular Weight: 456.88 g/mol
• Exact Mass: 456.06
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(/C=C/c2nc(SC(C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)o1
• InChI: InChI=1S/C19H16ClF3N4O2S/c1-10-3-5-13(29-10)6-8-16-25-18(27-26-16)30-11(2)17(28)24-12-4-7-15(20)14(9-12)19(21,22)23/h3-9,11H,1-2H3,(H,24,28)(H,25,26,27)/b8-6+
• InChIKey: LKPMWRRNSFDALN-SOFGYWHQSA-N
• XLogP: 5.67
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.88
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24619357) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(/C=C/c2nc(SC(C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)o1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is LKPMWRRNSFDALN-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S/c1-10-3-5-13(29-10)6-8-16-25-18(27-26-16)30-11(2)17(28)24-12-4-7-15(20)14(9-12)19(21,22)23/h3-9,11H,1-2H3,(H,24,28)(H,25,26,27)/b8-6+.

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 456.88 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24619357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).