1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid

C14H10FN3O2 — CID 115541625

IUPAC1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cc1cccc(F)c1
InChIInChI=1S/C14H10FN3O2/c15-10-4-1-3-9(7-10)8-18-12-6-2-5-11(14(19)20)13(12)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyJKTLVFHVSIBZET-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.32
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid

1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115541625) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115541625
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cc1cccc(F)c1
InChIInChI=1S/C14H10FN3O2/c15-10-4-1-3-9(7-10)8-18-12-6-2-5-11(14(19)20)13(12)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyJKTLVFHVSIBZET-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-[(3-fluorophenyl)methyl]indazole-3-carboxylic acid
CID 63106124
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid (CID 115541625) is 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is JKTLVFHVSIBZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c15-10-4-1-3-9(7-10)8-18-12-6-2-5-11(14(19)20)13(12)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid?
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 271.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).