methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate

C15H25N3O3 — CID 102646108

IUPACmethyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1C1CC(C)CC(C)C1
InChIInChI=1S/C15H25N3O3/c1-10-7-11(2)9-12(8-10)18-13(5-6-20-3)14(16-17-18)15(19)21-4/h10-12H,5-9H2,1-4H3
InChIKeyNKGQVZWQRDTLGY-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.25
Rot. Bonds5

About methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646108) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646108
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namemethyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1C1CC(C)CC(C)C1
InChIInChI=1S/C15H25N3O3/c1-10-7-11(2)9-12(8-10)18-13(5-6-20-3)14(16-17-18)15(19)21-4/h10-12H,5-9H2,1-4H3
InChIKeyNKGQVZWQRDTLGY-UHFFFAOYSA-N
XLogP2.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643216
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646076
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 103118782
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646195
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643181
methyl 1-cyclohexyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643110
methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
CID 103113559
methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 103118293
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646108) is methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1C1CC(C)CC(C)C1.
What is the InChIKey of methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is NKGQVZWQRDTLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10-7-11(2)9-12(8-10)18-13(5-6-20-3)14(16-17-18)15(19)21-4/h10-12H,5-9H2,1-4H3.
What are the key properties of methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).