N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C14H14ClF3N4O — CID 146142896

IUPACN-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILESCn1nc(-c2ccccc2Cl)nc1NC(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C14H14ClF3N4O/c1-13(2,14(16,17)18)11(23)20-12-19-10(21-22(12)3)8-6-4-5-7-9(8)15/h4-7H,1-3H3,(H,19,20,21,23)
InChIKeyCFFMBHNIKXWHHL-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.66
Rot. Bonds3

About N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 146142896) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide
PubChem CID146142896
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC NameN-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILESCn1nc(-c2ccccc2Cl)nc1NC(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C14H14ClF3N4O/c1-13(2,14(16,17)18)11(23)20-12-19-10(21-22(12)3)8-6-4-5-7-9(8)15/h4-7H,1-3H3,(H,19,20,21,23)
InChIKeyCFFMBHNIKXWHHL-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]oxolane-3-carboxamide
CID 136588190
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 19256591
N-(2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287271
5-(2-chlorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 120645092
(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929356
N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 156612581
5-(2-chlorophenyl)-1-propyl-3-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 21283777
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 122141336
1-[5-amino-3-(2-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
CID 46269804
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232782
2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19256598
1-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-oxopyridine-4-carboxamide
CID 171679266

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The IUPAC name of N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 146142896) is N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide is Cn1nc(-c2ccccc2Cl)nc1NC(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The InChIKey is CFFMBHNIKXWHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-13(2,14(16,17)18)11(23)20-12-19-10(21-22(12)3)8-6-4-5-7-9(8)15/h4-7H,1-3H3,(H,19,20,21,23).
What are the key properties of N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 346.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 146142896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).