1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide

C12H12ClFN4O — CID 121263041

IUPAC1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide
SMILESCC(C)c1c(-n2cc(C(N)=O)nn2)ccc(Cl)c1F
InChIInChI=1S/C12H12ClFN4O/c1-6(2)10-9(4-3-7(13)11(10)14)18-5-8(12(15)19)16-17-18/h3-6H,1-2H3,(H2,15,19)
InChIKeyKXJPJXAFDPDASQ-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide

1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide (PubChem CID 121263041) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide
PubChem CID121263041
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide
SMILESCC(C)c1c(-n2cc(C(N)=O)nn2)ccc(Cl)c1F
InChIInChI=1S/C12H12ClFN4O/c1-6(2)10-9(4-3-7(13)11(10)14)18-5-8(12(15)19)16-17-18/h3-6H,1-2H3,(H2,15,19)
InChIKeyKXJPJXAFDPDASQ-UHFFFAOYSA-N
XLogP2.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 168281983
1-[2,4-dichloro-3-(trifluoromethyl)phenyl]-N-methyltriazole-4-carboxamide
CID 168292218
1-(4-Chloro-2-cyclopropylphenyl)-N-(2-(2-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118513270
1-(3-chlorophenyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 20973771
N-(2-chlorobenzyl)-1-(3-fluorophenyl)-1H-1,2,3-triazole-4-carboxamide
CID 49674683
1-(4-chlorophenyl)-N-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 49814808
1-(2-chlorophenyl)-N-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 49814850
N-[(4-Chlorophenyl)methyl]-1-(3-fluorophenyl)-1H-1,2,3-triazole-4-carboxamide
CID 49814910
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 172442610
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carboxamide
CID 172450286
1-(4-chloro-2-cyanophenyl)-N-(4-fluorophenyl)triazole-4-carboxamide
CID 172465066
N-[2-(2-chlorophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 177374298

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide (CID 121263041) is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide is CC(C)c1c(-n2cc(C(N)=O)nn2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide?
The InChIKey is KXJPJXAFDPDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-6(2)10-9(4-3-7(13)11(10)14)18-5-8(12(15)19)16-17-18/h3-6H,1-2H3,(H2,15,19).
What are the key properties of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide?
1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide has a molecular weight of 282.71 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 121263041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).