3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid

C13H13N3O2 — CID 82222664

IUPAC3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2nnc3c2CCCC3)c1
InChIInChI=1S/C13H13N3O2/c17-13(18)9-4-3-5-10(8-9)16-12-7-2-1-6-11(12)14-15-16/h3-5,8H,1-2,6-7H2,(H,17,18)
InChIKeyPRFHILFQLKVPIX-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.84
Rot. Bonds2

About 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid

3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid (PubChem CID 82222664) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
PubChem CID82222664
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2nnc3c2CCCC3)c1
InChIInChI=1S/C13H13N3O2/c17-13(18)9-4-3-5-10(8-9)16-12-7-2-1-6-11(12)14-15-16/h3-5,8H,1-2,6-7H2,(H,17,18)
InChIKeyPRFHILFQLKVPIX-UHFFFAOYSA-N
XLogP1.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 82590947
1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole
CID 121003671
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
CID 82197377
3-[5-[(dimethylamino)methyl]tetrazol-1-yl]benzoic acid;hydrochloride
CID 53444484
3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82586390
3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
CID 58156756
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid (CID 82222664) is 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid is O=C(O)c1cccc(-n2nnc3c2CCCC3)c1.
What is the InChIKey of 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid?
The InChIKey is PRFHILFQLKVPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)9-4-3-5-10(8-9)16-12-7-2-1-6-11(12)14-15-16/h3-5,8H,1-2,6-7H2,(H,17,18).
What are the key properties of 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid?
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid is sourced from PubChem (CID 82222664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).