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

C9H12N4O2 — CID 82239628

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1cnc(C#N)n1
InChIInChI=1S/C9H12N4O2/c1-3-9(4-2,8(14)15)13-6-11-7(5-10)12-13/h6H,3-4H2,1-2H3,(H,14,15)
InChIKeyJTGNMVFTUGQEND-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.75
Rot. Bonds4

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

2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid (PubChem CID 82239628) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid
PubChem CID82239628
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1cnc(C#N)n1
InChIInChI=1S/C9H12N4O2/c1-3-9(4-2,8(14)15)13-6-11-7(5-10)12-13/h6H,3-4H2,1-2H3,(H,14,15)
InChIKeyJTGNMVFTUGQEND-UHFFFAOYSA-N
XLogP0.75
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)-2-cyclopropylpropanoic acid
CID 82237818
(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
CID 94864644
methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate
CID 112752300
4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
CID 77100963
2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide
CID 55210277
1-dodecyl-1,2,4-triazole-3-carbonitrile
CID 62949584
2-ethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410374
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 60710126
ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
CID 161036699
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
2-ethyl-2-pyrrol-1-ylbutanoic acid
CID 79807107

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid (CID 82239628) is 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid is CCC(CC)(C(=O)O)n1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid?
The InChIKey is JTGNMVFTUGQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-3-9(4-2,8(14)15)13-6-11-7(5-10)12-13/h6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid?
2-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbutanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.75, 4 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-ethylbutanoic acid is sourced from PubChem (CID 82239628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).