1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid

C12H19N3O2 — CID 64739872

IUPAC1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CCC(C)C(C)C1
InChIInChI=1S/C12H19N3O2/c1-7-4-5-10(6-8(7)2)15-9(3)11(12(16)17)13-14-15/h7-8,10H,4-6H2,1-3H3,(H,16,17)
InChIKeySRMKSVOSIWEYTG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.28
Rot. Bonds2

About 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid

1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 64739872) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid
PubChem CID64739872
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CCC(C)C(C)C1
InChIInChI=1S/C12H19N3O2/c1-7-4-5-10(6-8(7)2)15-9(3)11(12(16)17)13-14-15/h7-8,10H,4-6H2,1-3H3,(H,16,17)
InChIKeySRMKSVOSIWEYTG-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid (CID 64739872) is 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is SRMKSVOSIWEYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-7-4-5-10(6-8(7)2)15-9(3)11(12(16)17)13-14-15/h7-8,10H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid?
1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 64739872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).