methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

C14H21N3O4 — CID 102643181

IUPACmethyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1C1CCCCCC1
InChIInChI=1S/C14H21N3O4/c1-20-12(18)9-11-13(14(19)21-2)15-16-17(11)10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3
InChIKeyGXPMANSVHZFKKO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.68
Rot. Bonds4

About methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (PubChem CID 102643181) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
PubChem CID102643181
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1C1CCCCCC1
InChIInChI=1S/C14H21N3O4/c1-20-12(18)9-11-13(14(19)21-2)15-16-17(11)10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3
InChIKeyGXPMANSVHZFKKO-UHFFFAOYSA-N
XLogP1.68
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methoxy-2-oxoethyl)-1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 102643142
methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
CID 103105768
methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643148
methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 103118293
methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643165
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646108
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 11006775
1-cyclopropyl-5-propyltriazole-4-carboxamide
CID 150566699

Frequently Asked Questions

What is the IUPAC name of methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (CID 102643181) is methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1C1CCCCCC1.
What is the InChIKey of methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The InChIKey is GXPMANSVHZFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-12(18)9-11-13(14(19)21-2)15-16-17(11)10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3.
What are the key properties of methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).