2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid

C9H10N4O2 — CID 82237818

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid
SMILESCC(C(=O)O)(C1CC1)n1cnc(C#N)n1
InChIInChI=1S/C9H10N4O2/c1-9(8(14)15,6-2-3-6)13-5-11-7(4-10)12-13/h5-6H,2-3H2,1H3,(H,14,15)
InChIKeyVXAWMWSPOKBQKH-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.36
Rot. Bonds3

About 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid

2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid (PubChem CID 82237818) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid
PubChem CID82237818
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid
SMILESCC(C(=O)O)(C1CC1)n1cnc(C#N)n1
InChIInChI=1S/C9H10N4O2/c1-9(8(14)15,6-2-3-6)13-5-11-7(4-10)12-13/h5-6H,2-3H2,1H3,(H,14,15)
InChIKeyVXAWMWSPOKBQKH-UHFFFAOYSA-N
XLogP0.36
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid
CID 82239628
2-cyclopropyl-2-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 82236508
2-cyclopropyl-2-(2,5-dihydropyrrol-1-yl)propanoic acid
CID 64680613
(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
CID 94864644
2-cyclopropyl-2-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoic acid
CID 107409501
2-cyclopropyl-2-(2,6-dimethylmorpholin-4-yl)propanoic acid
CID 114988393
1-(4-methylcyclohexyl)-1,2,4-triazole-3-carbonitrile
CID 64773861
2-cyclopropyl-2-(2,6-dioxopiperidin-1-yl)propanoic acid
CID 61345098
1-cycloheptyl-1,2,4-triazole-3-carbonitrile
CID 82924529
2-cyclopropyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
CID 82236510
1-[2-[(1S,7R)-2-methyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 128653926
2-cyclopropyl-2-(4,4-dimethylpiperidin-1-yl)propanoic acid
CID 82237816

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid (CID 82237818) is 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid is CC(C(=O)O)(C1CC1)n1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid?
The InChIKey is VXAWMWSPOKBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-9(8(14)15,6-2-3-6)13-5-11-7(4-10)12-13/h5-6H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid?
2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid is sourced from PubChem (CID 82237818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).