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

C12H19N3O2 — CID 107057485

IUPAC4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cn(C)nn2)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O2/c1-9-3-5-12(6-4-9,11(16)17)7-10-8-15(2)14-13-10/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyTVKYMRGPHSGPSS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds3

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

4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 107057485) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID107057485
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cn(C)nn2)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O2/c1-9-3-5-12(6-4-9,11(16)17)7-10-8-15(2)14-13-10/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyTVKYMRGPHSGPSS-UHFFFAOYSA-N
XLogP1.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
2,4-dimethyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-ol
CID 107046074
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 65395115
1-[(1-methyltriazol-4-yl)methylamino]cyclopropane-1-carboxylic acid
CID 107044966
2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid
CID 107057541
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 65395111
1-[1-(aminomethyl)cyclopropyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062385
2,3-dimethyl-1-[(1-methyltriazol-4-yl)methyl]cyclobutan-1-ol
CID 130674404
2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058978
1-(1-ethylcyclopentyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062760
1-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-ol
CID 107045659
1-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-ol
CID 107045687

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid (CID 107057485) is 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid is CC1CCC(Cc2cn(C)nn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is TVKYMRGPHSGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-3-5-12(6-4-9,11(16)17)7-10-8-15(2)14-13-10/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107057485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).