2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H24N4O3 — CID 120546087

IUPAC2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)NC3(C)CCCCC3C(=O)O)c2C)c1
InChIInChI=1S/C19H24N4O3/c1-12-7-6-8-14(11-12)23-13(2)16(21-22-23)17(24)20-19(3)10-5-4-9-15(19)18(25)26/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyMGZRCBMAKSEKOS-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.65
Rot. Bonds4

About 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120546087) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120546087
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)NC3(C)CCCCC3C(=O)O)c2C)c1
InChIInChI=1S/C19H24N4O3/c1-12-7-6-8-14(11-12)23-13(2)16(21-22-23)17(24)20-19(3)10-5-4-9-15(19)18(25)26/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyMGZRCBMAKSEKOS-UHFFFAOYSA-N
XLogP2.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539004
N-(4-methoxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 166286786
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539086
5-methyl-1-(3-methylphenyl)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]triazole-4-carboxamide
CID 95784960
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
5-amino-N-cyclopentyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 4102161
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide
CID 55886109
5-methyl-1-(3-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)triazole-4-carboxamide
CID 55881868
2-[(2-cyclopentylpyrazole-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546523
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 120546087) is 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1cccc(-n2nnc(C(=O)NC3(C)CCCCC3C(=O)O)c2C)c1.
What is the InChIKey of 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MGZRCBMAKSEKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-7-6-8-14(11-12)23-13(2)16(21-22-23)17(24)20-19(3)10-5-4-9-15(19)18(25)26/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).