1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid

C14H10FN3O2 — CID 29077192

IUPAC1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1ccc(-n2nnc3cc(C(=O)O)ccc32)c(F)c1
InChIInChI=1S/C14H10FN3O2/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(19)20)7-11(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyCNCYNADVPUEQPS-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.57
Rot. Bonds2

About 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid

1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 29077192) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
PubChem CID29077192
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1ccc(-n2nnc3cc(C(=O)O)ccc32)c(F)c1
InChIInChI=1S/C14H10FN3O2/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(19)20)7-11(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyCNCYNADVPUEQPS-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid (CID 29077192) is 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid is Cc1ccc(-n2nnc3cc(C(=O)O)ccc32)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is CNCYNADVPUEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(19)20)7-11(13)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid?
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 271.25 g/mol, XLogP of 2.57, 2 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)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 29077192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).