3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid

C13H14N4O2 — CID 66781890

IUPAC3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ncn[nH]2)cc(N2CCCC2)c1
InChIInChI=1S/C13H14N4O2/c18-13(19)10-5-9(12-14-8-15-16-12)6-11(7-10)17-3-1-2-4-17/h5-8H,1-4H2,(H,18,19)(H,14,15,16)
InChIKeyAZMSTSDECVUJQG-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.77
Rot. Bonds3

About 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid

3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid (PubChem CID 66781890) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid
PubChem CID66781890
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ncn[nH]2)cc(N2CCCC2)c1
InChIInChI=1S/C13H14N4O2/c18-13(19)10-5-9(12-14-8-15-16-12)6-11(7-10)17-3-1-2-4-17/h5-8H,1-4H2,(H,18,19)(H,14,15,16)
InChIKeyAZMSTSDECVUJQG-UHFFFAOYSA-N
XLogP1.77
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
1-(3-acetyl-5-pyrrolidin-1-ylphenyl)ethanone
CID 168514235
5-morpholin-4-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-3-carboxamide
CID 138989510
cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid
CID 68636729
5-(2-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole
CID 168513267
N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 167890883
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
CID 154864202
7-chloro-4-hydroxy-6-(4-pyrrolidin-1-ylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-quinolin-2-one
CID 136992759

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid?
The IUPAC name of 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid (CID 66781890) is 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid is O=C(O)c1cc(-c2ncn[nH]2)cc(N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid?
The InChIKey is AZMSTSDECVUJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-13(19)10-5-9(12-14-8-15-16-12)6-11(7-10)17-3-1-2-4-17/h5-8H,1-4H2,(H,18,19)(H,14,15,16).
What are the key properties of 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid?
3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-5-(1H-1,2,4-triazol-5-yl)benzoic acid is sourced from PubChem (CID 66781890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).