methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate

C12H19N3O3 — CID 75432763

IUPACmethyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC2(O)CCC(C)CC2)n1
InChIInChI=1S/C12H19N3O3/c1-9-3-5-12(17,6-4-9)7-15-8-13-10(14-15)11(16)18-2/h8-9,17H,3-7H2,1-2H3
InChIKeyTZLFTMXVWFKCIY-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.01
Rot. Bonds3

About methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 75432763) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID75432763
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC2(O)CCC(C)CC2)n1
InChIInChI=1S/C12H19N3O3/c1-9-3-5-12(17,6-4-9)7-15-8-13-10(14-15)11(16)18-2/h8-9,17H,3-7H2,1-2H3
InChIKeyTZLFTMXVWFKCIY-UHFFFAOYSA-N
XLogP1.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate (CID 75432763) is methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC2(O)CCC(C)CC2)n1.
What is the InChIKey of methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is TZLFTMXVWFKCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9-3-5-12(17,6-4-9)7-15-8-13-10(14-15)11(16)18-2/h8-9,17H,3-7H2,1-2H3.
What are the key properties of methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 75432763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).