2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid

C11H11N3O2 — CID 63073894

IUPAC2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(Cn1cncn1)c1ccccc1
InChIInChI=1S/C11H11N3O2/c15-11(16)10(6-14-8-12-7-13-14)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,16)
InChIKeyCXKSYKASVRCATD-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.15
Rot. Bonds4

About 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid

2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 63073894) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID63073894
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(Cn1cncn1)c1ccccc1
InChIInChI=1S/C11H11N3O2/c15-11(16)10(6-14-8-12-7-13-14)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,16)
InChIKeyCXKSYKASVRCATD-UHFFFAOYSA-N
XLogP1.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 10977307
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
CID 19095984
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
CID 983738
2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
CID 175889219
1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19849797
1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid (CID 63073894) is 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(Cn1cncn1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is CXKSYKASVRCATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-11(16)10(6-14-8-12-7-13-14)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,16).
What are the key properties of 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid?
2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 63073894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).