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

C5H7N3O2 — CID 16785201

IUPAC2-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1cncn1
InChIInChI=1S/C5H7N3O2/c1-4(5(9)10)8-3-6-2-7-8/h2-4H,1H3,(H,9,10)
InChIKeyZRELDOABWMTCKN-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.08
Rot. Bonds2

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

2-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 16785201) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID16785201
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name2-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1cncn1
InChIInChI=1S/C5H7N3O2/c1-4(5(9)10)8-3-6-2-7-8/h2-4H,1H3,(H,9,10)
InChIKeyZRELDOABWMTCKN-UHFFFAOYSA-N
XLogP-0.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
CID 2783857
2-amino-4-(1,2,4-triazol-1-yl)pentanoic acid
CID 123800629
(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 1486549
N-(1-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43419282
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-(1,2,4-triazol-1-yl)propanoic acid (CID 16785201) is 2-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)propanoic acid is CC(C(=O)O)n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is ZRELDOABWMTCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-4(5(9)10)8-3-6-2-7-8/h2-4H,1H3,(H,9,10).
What are the key properties of 2-(1,2,4-triazol-1-yl)propanoic acid?
2-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 141.13 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 16785201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).