4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid

C12H13N3O2 — CID 61352792

IUPAC4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3O2/c16-11(17)8-4-7-10-13-12(15-14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17)(H,13,14,15)
InChIKeyARTIWBGNIWBDMZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.88
Rot. Bonds5

About 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid

4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 61352792) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID61352792
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3O2/c16-11(17)8-4-7-10-13-12(15-14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17)(H,13,14,15)
InChIKeyARTIWBGNIWBDMZ-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82476094
5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 123409970
5-(3-amino-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61347310
4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 53008569
3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 75485072
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 53090258
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 98018882
4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
CID 62734691

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid (CID 61352792) is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid is O=C(O)CCCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is ARTIWBGNIWBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-11(17)8-4-7-10-13-12(15-14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 61352792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).