2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide

C13H12ClF3N4O — CID 72920606

IUPAC2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCC(F)(F)F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClF3N4O/c14-8-1-3-9(4-2-8)21-12(5-6-13(15,16)17)19-11(20-21)7-10(18)22/h1-4H,5-7H2,(H2,18,22)
InChIKeySLYNQCRTEQVRAQ-UHFFFAOYSA-N
MW332.71 g/mol
LogP2.44
Rot. Bonds5

About 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide

2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 72920606) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID72920606
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC Name2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCC(F)(F)F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClF3N4O/c14-8-1-3-9(4-2-8)21-12(5-6-13(15,16)17)19-11(20-21)7-10(18)22/h1-4H,5-7H2,(H2,18,22)
InChIKeySLYNQCRTEQVRAQ-UHFFFAOYSA-N
XLogP2.44
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Tetrazole-5-acetamide, N-(4-chlorophenyl)-
CID 3054059
N-(4-chloro-2-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide
CID 17518066
N-{2-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
CID 72855212
2-{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chlorophenyl)acetamide
CID 1034579
1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 3780246
N-(2,4-dichlorophenyl)-1-(2,4-difluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 3802653
1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 15944339
1-{2-[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}azepan-2-one
CID 50980289
2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide
CID 164639767
N-[N-acetyl-N'-[2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]carbamimidoyl]acetamide
CID 135603410
1-(4-Chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole
CID 19918800
1-(2-Chlorophenyl)-5-(difluoromethyl)-3-methyl-1,2,4-triazole
CID 132088120

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide (CID 72920606) is 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(CCC(F)(F)F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is SLYNQCRTEQVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c14-8-1-3-9(4-2-8)21-12(5-6-13(15,16)17)19-11(20-21)7-10(18)22/h1-4H,5-7H2,(H2,18,22).
What are the key properties of 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 332.71 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72920606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).