methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate

C16H19N3O2 — CID 155933291

IUPACmethyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)nc1C1CCCCC1
InChIInChI=1S/C16H19N3O2/c1-21-16(20)15-14(12-8-4-2-5-9-12)17-19(18-15)13-10-6-3-7-11-13/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyJBVRWMUWJOLWTA-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.10
Rot. Bonds3

About methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate

methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate (PubChem CID 155933291) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
PubChem CID155933291
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)nc1C1CCCCC1
InChIInChI=1S/C16H19N3O2/c1-21-16(20)15-14(12-8-4-2-5-9-12)17-19(18-15)13-10-6-3-7-11-13/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyJBVRWMUWJOLWTA-UHFFFAOYSA-N
XLogP3.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 27297734
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
benzyl 3-cyclohexyl-5-methyl-1-phenylpyrazole-4-carboxylate
CID 134951291
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 110459041
methyl 3-cyclopentyl-1-methylindazole-5-carboxylate
CID 171772847
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 3-cyclopropyl-6-methyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 19588745
methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate
CID 165486036
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate (CID 155933291) is methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate is COC(=O)c1nn(-c2ccccc2)nc1C1CCCCC1.
What is the InChIKey of methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate?
The InChIKey is JBVRWMUWJOLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-16(20)15-14(12-8-4-2-5-9-12)17-19(18-15)13-10-6-3-7-11-13/h3,6-7,10-12H,2,4-5,8-9H2,1H3.
What are the key properties of methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate?
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 155933291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).