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

C13H14FN3O2 — CID 43652586

IUPAC1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2C(C)C)c(F)c1
InChIInChI=1S/C13H14FN3O2/c1-7(2)12-15-11(13(18)19)16-17(12)10-5-4-8(3)6-9(10)14/h4-7H,1-3H3,(H,18,19)
InChIKeyOLYOXPSDGVJJBU-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.54
Rot. Bonds3

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

1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652586) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652586
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2C(C)C)c(F)c1
InChIInChI=1S/C13H14FN3O2/c1-7(2)12-15-11(13(18)19)16-17(12)10-5-4-8(3)6-9(10)14/h4-7H,1-3H3,(H,18,19)
InChIKeyOLYOXPSDGVJJBU-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652501
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652506
1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107370172
1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107615440
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652458
N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548863

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 43652586) is 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)nc2C(C)C)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OLYOXPSDGVJJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7(2)12-15-11(13(18)19)16-17(12)10-5-4-8(3)6-9(10)14/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).