3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C12H10ClF3N4O — CID 36580565

IUPAC3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4O/c13-8-4-1-7(2-5-8)3-6-9(21)17-11-18-10(19-20-11)12(14,15)16/h1-2,4-5H,3,6H2,(H2,17,18,19,20,21)
InChIKeySTGZIPSWXZUKOE-UHFFFAOYSA-N
MW318.69 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 36580565) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID36580565
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC Name3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4O/c13-8-4-1-7(2-5-8)3-6-9(21)17-11-18-10(19-20-11)12(14,15)16/h1-2,4-5H,3,6H2,(H2,17,18,19,20,21)
InChIKeySTGZIPSWXZUKOE-UHFFFAOYSA-N
XLogP3.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 36580565) is 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is O=C(CCc1ccc(Cl)cc1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is STGZIPSWXZUKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c13-8-4-1-7(2-5-8)3-6-9(21)17-11-18-10(19-20-11)12(14,15)16/h1-2,4-5H,3,6H2,(H2,17,18,19,20,21).
What are the key properties of 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 318.69 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 36580565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).