5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid

C12H20N4O2 — CID 103121608

IUPAC5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid
SMILESCCC1CCCCC1n1nnc(C(=O)O)c1CN
InChIInChI=1S/C12H20N4O2/c1-2-8-5-3-4-6-9(8)16-10(7-13)11(12(17)18)14-15-16/h8-9H,2-7,13H2,1H3,(H,17,18)
InChIKeyOWBVEMASPAKYKI-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.58
Rot. Bonds4

About 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 103121608) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid
PubChem CID103121608
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid
SMILESCCC1CCCCC1n1nnc(C(=O)O)c1CN
InChIInChI=1S/C12H20N4O2/c1-2-8-5-3-4-6-9(8)16-10(7-13)11(12(17)18)14-15-16/h8-9H,2-7,13H2,1H3,(H,17,18)
InChIKeyOWBVEMASPAKYKI-UHFFFAOYSA-N
XLogP1.58
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
CID 103108928
5-(aminomethyl)-1-(4-methylcyclohexyl)triazole-4-carboxylic acid
CID 103121955
5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid
CID 103122148
5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 103122041
ethyl 1-(2-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105252
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103119301
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 103118782
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
5-(aminomethyl)-1-[(1-cyclopentylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
CID 103121957
5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118736
5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118808

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid (CID 103121608) is 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid is CCC1CCCCC1n1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is OWBVEMASPAKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-8-5-3-4-6-9(8)16-10(7-13)11(12(17)18)14-15-16/h8-9H,2-7,13H2,1H3,(H,17,18).
What are the key properties of 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).