4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid

C13H21N3O2 — CID 107058992

IUPAC4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2cn(C)nn2)C1
InChIInChI=1S/C13H21N3O2/c1-3-9-4-5-12(13(17)18)10(6-9)7-11-8-16(2)15-14-11/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyAQEWDRIJYHCRCE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds4

About 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid

4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 107058992) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID107058992
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2cn(C)nn2)C1
InChIInChI=1S/C13H21N3O2/c1-3-9-4-5-12(13(17)18)10(6-9)7-11-8-16(2)15-14-11/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyAQEWDRIJYHCRCE-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058978
4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81020642
4-ethyl-2-[(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 81021464
4-ethyl-2-[(1-methyltriazol-4-yl)methyl]piperidine
CID 107054467
2-methyl-3-[(1-methyltriazol-4-yl)methyl]cyclopentan-1-ol
CID 107055028
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 114935138
7-[(1-methyltriazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107044968
4-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107044940
2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81020480
N-methyl-1-[4-methyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexyl]methanamine
CID 107059268
2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81021047
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid (CID 107058992) is 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Cc2cn(C)nn2)C1.
What is the InChIKey of 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AQEWDRIJYHCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-9-4-5-12(13(17)18)10(6-9)7-11-8-16(2)15-14-11/h8-10,12H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107058992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).