1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

C12H11F2N3O2 — CID 43652501

IUPAC1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,18,19)
InChIKeyOKEKYHFMICAZAV-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.37
Rot. Bonds3

About 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652501) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652501
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,18,19)
InChIKeyOKEKYHFMICAZAV-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107370172
1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652506
1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652586
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107615440
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 114840593
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 119471308
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 43652501) is 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is CC(C)c1nc(C(=O)O)nn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OKEKYHFMICAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).