3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid

C14H10FN3O2 — CID 82784700

IUPAC3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cc(F)cc(-n2nnc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C14H10FN3O2/c1-8-4-10(15)7-11(5-8)18-13-6-9(14(19)20)2-3-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyXUTBHKRYMCQKEE-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.57
Rot. Bonds2

About 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid

3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 82784700) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
PubChem CID82784700
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cc(F)cc(-n2nnc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C14H10FN3O2/c1-8-4-10(15)7-11(5-8)18-13-6-9(14(19)20)2-3-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyXUTBHKRYMCQKEE-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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Related Compounds

1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783923
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
CID 82768971
3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 82784404
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
CID 82769849
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
CID 82770771
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid (CID 82784700) is 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid is Cc1cc(F)cc(-n2nnc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is XUTBHKRYMCQKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c1-8-4-10(15)7-11(5-8)18-13-6-9(14(19)20)2-3-12(13)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid?
3-(3-fluoro-5-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 3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).