N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

C12H10ClF3N4O — CID 156612581

IUPACN-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCCn1nc(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H10ClF3N4O/c1-2-20-11(18-10(21)12(14,15)16)17-9(19-20)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,17,18,19,21)
InChIKeyLHAQXAHCFQZWPK-UHFFFAOYSA-N
MW318.69 g/mol
LogP3.12
Rot. Bonds3

About N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 156612581) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID156612581
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC NameN-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCCn1nc(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H10ClF3N4O/c1-2-20-11(18-10(21)12(14,15)16)17-9(19-20)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,17,18,19,21)
InChIKeyLHAQXAHCFQZWPK-UHFFFAOYSA-N
XLogP3.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
CID 46269766
N-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-2,2,2-trifluoroacetamide
CID 13035540
[4-[1-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methanol
CID 172800977
2-[5-(2-aminopropan-2-yl)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 131902122
2-ethyl-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 119071928
5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
CID 145395326
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185179
N-[3-(4-chlorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 17038226
1-[4-(4-chlorophenyl)-1-ethylimidazol-2-yl]ethanone
CID 141478336
4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide
CID 5186361

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (CID 156612581) is N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is CCn1nc(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is LHAQXAHCFQZWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c1-2-20-11(18-10(21)12(14,15)16)17-9(19-20)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,17,18,19,21).
What are the key properties of N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 318.69 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156612581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).