2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid

C14H15N3O2 — CID 82222640

IUPAC2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cn1nnc2c1CCCC2
InChIInChI=1S/C14H15N3O2/c18-14(19)11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)15-16-17/h1-2,5-6H,3-4,7-9H2,(H,18,19)
InChIKeyIONDVGXUXPJTEK-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.90
Rot. Bonds3

About 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid

2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid (PubChem CID 82222640) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
PubChem CID82222640
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cn1nnc2c1CCCC2
InChIInChI=1S/C14H15N3O2/c18-14(19)11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)15-16-17/h1-2,5-6H,3-4,7-9H2,(H,18,19)
InChIKeyIONDVGXUXPJTEK-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886
1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
CID 138472077
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-[(5-tert-butyltriazol-1-yl)methyl]benzoic acid
CID 82222367
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
2-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
CID 83822306
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 56876211
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
1-[(4-azidophenyl)methyl]-4,5,6,7-tetrahydrobenzotriazole
CID 138975522

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid (CID 82222640) is 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid is O=C(O)c1ccccc1Cn1nnc2c1CCCC2.
What is the InChIKey of 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid?
The InChIKey is IONDVGXUXPJTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-14(19)11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)15-16-17/h1-2,5-6H,3-4,7-9H2,(H,18,19).
What are the key properties of 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid?
2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydrobenzotriazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 82222640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).