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

C17H20N4O3 — CID 120544026

IUPAC1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O3/c22-15(18-12-17(16(23)24)9-5-2-6-10-17)14-11-19-21(20-14)13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,18,22)(H,23,24)
InChIKeyBGBRTGKVCVXIOL-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.03
Rot. Bonds5

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

1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544026) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544026
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O3/c22-15(18-12-17(16(23)24)9-5-2-6-10-17)14-11-19-21(20-14)13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,18,22)(H,23,24)
InChIKeyBGBRTGKVCVXIOL-UHFFFAOYSA-N
XLogP2.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(dimethylamino)cycloheptyl]methyl]-2-phenyltriazole-4-carboxamide
CID 18165130
2-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]triazole-4-carboxamide
CID 111485653
1-[[(5-carbamoyl-1-phenylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544814
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-phenyltriazole-4-carboxamide
CID 120887619
1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539616
1-[[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544806
1-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544737
1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544247
1-[[(5-fluoropyridine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104638379
N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
1-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544037
1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544026) is 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BGBRTGKVCVXIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-15(18-12-17(16(23)24)9-5-2-6-10-17)14-11-19-21(20-14)13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,18,22)(H,23,24).
What are the key properties of 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).