1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H22N4O3 — CID 120544247

IUPAC1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCCCC2)nnn1-c1ccccc1
InChIInChI=1S/C18H22N4O3/c1-13-15(20-21-22(13)14-8-4-2-5-9-14)16(23)19-12-18(17(24)25)10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,19,23)(H,24,25)
InChIKeyKNRODDNNQYVJIL-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.34
Rot. Bonds5

About 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544247) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544247
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCCCC2)nnn1-c1ccccc1
InChIInChI=1S/C18H22N4O3/c1-13-15(20-21-22(13)14-8-4-2-5-9-14)16(23)19-12-18(17(24)25)10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,19,23)(H,24,25)
InChIKeyKNRODDNNQYVJIL-UHFFFAOYSA-N
XLogP2.34
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(5-methyl-1-quinolin-8-yltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544143
1-[[(5-carbamoyl-1-phenylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544814
1-[[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544806
1-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539004
1-[[[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544055
1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544026
1-[[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543649
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687
1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 122108610
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539086

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544247) is 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(C(=O)NCC2(C(=O)O)CCCCC2)nnn1-c1ccccc1.
What is the InChIKey of 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KNRODDNNQYVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-15(20-21-22(13)14-8-4-2-5-9-14)16(23)19-12-18(17(24)25)10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).