3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid

C13H14N4O2 — CID 165488240

IUPAC3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cnnn2C2CCNC2)c1
InChIInChI=1S/C13H14N4O2/c18-13(19)10-3-1-2-9(6-10)12-8-15-16-17(12)11-4-5-14-7-11/h1-3,6,8,11,14H,4-5,7H2,(H,18,19)
InChIKeyPIYUDIHPXLPOTR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.18
Rot. Bonds3

About 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid

3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid (PubChem CID 165488240) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid
PubChem CID165488240
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cnnn2C2CCNC2)c1
InChIInChI=1S/C13H14N4O2/c18-13(19)10-3-1-2-9(6-10)12-8-15-16-17(12)11-4-5-14-7-11/h1-3,6,8,11,14H,4-5,7H2,(H,18,19)
InChIKeyPIYUDIHPXLPOTR-UHFFFAOYSA-N
XLogP1.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 124979752
3-(pyrrolidine-3-carbonyl)benzoic acid
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5-benzyl-1-pyrrolidin-3-yltriazole
CID 115036795
9-[(3S)-pyrrolidin-3-yl]carbazole-2-carboxylic acid
CID 59626416
3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115040778
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
CID 82204376
3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
CID 82221979
5-phenyl-1-(pyrrolidin-3-ylmethyl)triazole
CID 115036794
3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
CID 58617146

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid?
The IUPAC name of 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid (CID 165488240) is 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid?
The canonical SMILES for 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid is O=C(O)c1cccc(-c2cnnn2C2CCNC2)c1.
What is the InChIKey of 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid?
The InChIKey is PIYUDIHPXLPOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-13(19)10-3-1-2-9(6-10)12-8-15-16-17(12)11-4-5-14-7-11/h1-3,6,8,11,14H,4-5,7H2,(H,18,19).
What are the key properties of 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid?
3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid is sourced from PubChem (CID 165488240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).