1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H20N4O3 — CID 120539616

IUPAC1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cnn(-c2ccccc2)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H20N4O3/c1-20(17(16(23)24)10-6-3-7-11-17)15(22)14-12-18-21(19-14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,23,24)
InChIKeyGLOXEULFLOXIMI-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.13
Rot. Bonds4

About 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539616) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539616
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cnn(-c2ccccc2)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H20N4O3/c1-20(17(16(23)24)10-6-3-7-11-17)15(22)14-12-18-21(19-14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,23,24)
InChIKeyGLOXEULFLOXIMI-UHFFFAOYSA-N
XLogP2.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120539616) is 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1cnn(-c2ccccc2)n1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is GLOXEULFLOXIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(17(16(23)24)10-6-3-7-11-17)15(22)14-12-18-21(19-14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,23,24).
What are the key properties of 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).