4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid

C12H13N3O2 — CID 117334098

IUPAC4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(-n2cncn2)c1
InChIInChI=1S/C12H13N3O2/c16-12(17)6-2-4-10-3-1-5-11(7-10)15-9-13-8-14-15/h1,3,5,7-9H,2,4,6H2,(H,16,17)
InChIKeyUSGDYVQSTCXQLI-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.67
Rot. Bonds5

About 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid

4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid (PubChem CID 117334098) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid
PubChem CID117334098
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(-n2cncn2)c1
InChIInChI=1S/C12H13N3O2/c16-12(17)6-2-4-10-3-1-5-11(7-10)15-9-13-8-14-15/h1,3,5,7-9H,2,4,6H2,(H,16,17)
InChIKeyUSGDYVQSTCXQLI-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]butanoic acid
CID 175308580
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117336301
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
3-(1,2,4-triazol-1-yl)phenol
CID 54592961
5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
CID 60934318
4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117469350
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63943267
2-N,3-N-bis[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazine-2,3-diamine
CID 166216423

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid (CID 117334098) is 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid is O=C(O)CCCc1cccc(-n2cncn2)c1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid?
The InChIKey is USGDYVQSTCXQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)6-2-4-10-3-1-5-11(7-10)15-9-13-8-14-15/h1,3,5,7-9H,2,4,6H2,(H,16,17).
What are the key properties of 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid?
4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid has a molecular weight of 231.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117334098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).