3-cyclopropyl-5-ethyltriazole-4-carboxylic acid

C8H11N3O2 — CID 105439339

IUPAC3-cyclopropyl-5-ethyltriazole-4-carboxylic acid
SMILESCCc1nnn(C2CC2)c1C(=O)O
InChIInChI=1S/C8H11N3O2/c1-2-6-7(8(12)13)11(10-9-6)5-3-4-5/h5H,2-4H2,1H3,(H,12,13)
InChIKeyWJDCJYKGWNMRGR-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.87
Rot. Bonds3

About 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid

3-cyclopropyl-5-ethyltriazole-4-carboxylic acid (PubChem CID 105439339) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-5-ethyltriazole-4-carboxylic acid
PubChem CID105439339
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-cyclopropyl-5-ethyltriazole-4-carboxylic acid
SMILESCCc1nnn(C2CC2)c1C(=O)O
InChIInChI=1S/C8H11N3O2/c1-2-6-7(8(12)13)11(10-9-6)5-3-4-5/h5H,2-4H2,1H3,(H,12,13)
InChIKeyWJDCJYKGWNMRGR-UHFFFAOYSA-N
XLogP0.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-methyltriazole-4-carboxylic acid
CID 84650121
1,5-dicyclopropyltriazole-4-carboxylic acid
CID 105446875
3-cycloheptyl-5-ethyltriazole-4-carbaldehyde
CID 105478077
3-cyclohexyl-5-ethyltriazole-4-carbaldehyde
CID 105460839
(3-cyclopentyl-5-ethyltriazol-4-yl)methanamine
CID 105448584
5-(aminomethyl)-1-(4-methylcyclohexyl)triazole-4-carboxylic acid
CID 103121955
1-cyclopropyl-5-propyltriazole-4-carboxamide
CID 150566699
1-cyclohexyl-3-ethyl-5-methoxypyrazole-4-carboxylic acid
CID 117124434
1-cyclopropyl-4-ethyl-2-oxopyrimidine-5-carboxylic acid
CID 116851846
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62054553

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid (CID 105439339) is 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid is CCc1nnn(C2CC2)c1C(=O)O.
What is the InChIKey of 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid?
The InChIKey is WJDCJYKGWNMRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-6-7(8(12)13)11(10-9-6)5-3-4-5/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid?
3-cyclopropyl-5-ethyltriazole-4-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 105439339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).