1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C14H22N4O3 — CID 83212187

IUPAC1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(C(=O)NC2CCCCC2(C)C(=O)O)n[nH]1
InChIInChI=1S/C14H22N4O3/c1-8(2)10-16-11(18-17-10)12(19)15-9-6-4-5-7-14(9,3)13(20)21/h8-9H,4-7H2,1-3H3,(H,15,19)(H,20,21)(H,16,17,18)
InChIKeyQQMIPMRXWKTHIY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.69
Rot. Bonds4

About 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 83212187) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID83212187
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(C(=O)NC2CCCCC2(C)C(=O)O)n[nH]1
InChIInChI=1S/C14H22N4O3/c1-8(2)10-16-11(18-17-10)12(19)15-9-6-4-5-7-14(9,3)13(20)21/h8-9H,4-7H2,1-3H3,(H,15,19)(H,20,21)(H,16,17,18)
InChIKeyQQMIPMRXWKTHIY-UHFFFAOYSA-N
XLogP1.69
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-methyl-2-[(5-methyl-1,2,4-oxadiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82760116
1-methyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 83213900
1-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136972367
2-[[(2R)-2-aminopropanoyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213563
2-(2-aminopropanoylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214083
1-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)cyclopentane-1-carboxylic acid
CID 82760430
1-methyl-2-(pyridazine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 104669963
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211015
2-[3-(ethylamino)butanoylamino]-1-methylcyclohexane-1-carboxylic acid
CID 83214006
2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213832
1-methyl-2-[(4-methylpiperidine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 83213709
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 107175872

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 83212187) is 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CC(C)c1nc(C(=O)NC2CCCCC2(C)C(=O)O)n[nH]1.
What is the InChIKey of 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is QQMIPMRXWKTHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-8(2)10-16-11(18-17-10)12(19)15-9-6-4-5-7-14(9,3)13(20)21/h8-9H,4-7H2,1-3H3,(H,15,19)(H,20,21)(H,16,17,18).
What are the key properties of 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83212187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).