1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid

C12H19N3O2 — CID 114990462

IUPAC1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid
SMILESCc1nc(C)n(C2(C(=O)O)CCCC(C)C2)n1
InChIInChI=1S/C12H19N3O2/c1-8-5-4-6-12(7-8,11(16)17)15-10(3)13-9(2)14-15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyOFQMIZVHOURXKX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.88
Rot. Bonds2

About 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid

1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 114990462) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid
PubChem CID114990462
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid
SMILESCc1nc(C)n(C2(C(=O)O)CCCC(C)C2)n1
InChIInChI=1S/C12H19N3O2/c1-8-5-4-6-12(7-8,11(16)17)15-10(3)13-9(2)14-15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyOFQMIZVHOURXKX-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid
CID 82235209
3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 62267893
1-(2-azaspiro[3.4]octan-2-yl)-3-methylcyclohexane-1-carboxylic acid
CID 79695262
3-methyl-1-morpholin-4-ylcyclohexane-1-carboxylic acid
CID 43803240
1-(4-aminopiperidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 114994922
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 61002837
3-methyl-1-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 61292826
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 61291676
1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
CID 114990229
[1-amino-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]cyclopentyl]methanol
CID 79581671
1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291855

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid (CID 114990462) is 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid is Cc1nc(C)n(C2(C(=O)O)CCCC(C)C2)n1.
What is the InChIKey of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is OFQMIZVHOURXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-5-4-6-12(7-8,11(16)17)15-10(3)13-9(2)14-15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114990462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).