4-(benzotriazol-1-ylmethyl)benzoic acid

C14H11N3O2 — CID 7131154

IUPAC4-(benzotriazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H11N3O2/c18-14(19)11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2,(H,18,19)
InChIKeyRDMODFHZZDKNAO-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.18
Rot. Bonds3

About 4-(benzotriazol-1-ylmethyl)benzoic acid

4-(benzotriazol-1-ylmethyl)benzoic acid (PubChem CID 7131154) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)benzoic acid
PubChem CID7131154
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-(benzotriazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H11N3O2/c18-14(19)11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2,(H,18,19)
InChIKeyRDMODFHZZDKNAO-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ibc 293
CID 2736690
1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CID 2103992
1-methyl-5-(2'-methyl-[1,1'-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 77461001
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid
CID 653819
1-Cyclopentyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10198518
1-Butan-2-ylbenzotriazole-5-carboxylic acid
CID 10013684
1-pentyl-1H-benzotriazole-5-carboxylic acid
CID 10014206
1-(1-Methoxypropan-2-yl)benzotriazole-5-carboxylic acid
CID 10263467
1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10331019
1-tert-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10398515
1-(2-methoxy-ethyl)-1H-benzotriazole-5-carboxylic acid
CID 10398583

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)benzoic acid (CID 7131154) is 4-(benzotriazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)benzoic acid is O=C(O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)benzoic acid?
The InChIKey is RDMODFHZZDKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-14(19)11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2,(H,18,19).
What are the key properties of 4-(benzotriazol-1-ylmethyl)benzoic acid?
4-(benzotriazol-1-ylmethyl)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 7131154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).