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

C10H14F3N3O3 — CID 102646116

IUPACmethyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-18-6-3-7-8(9(17)19-2)14-15-16(7)5-4-10(11,12)13/h3-6H2,1-2H3
InChIKeyDAUUCWAVRDBWMD-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.21
Rot. Bonds6

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

methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate (PubChem CID 102646116) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
PubChem CID102646116
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Namemethyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-18-6-3-7-8(9(17)19-2)14-15-16(7)5-4-10(11,12)13/h3-6H2,1-2H3
InChIKeyDAUUCWAVRDBWMD-UHFFFAOYSA-N
XLogP1.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737
methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646195
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate (CID 102646116) is methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1CCC(F)(F)F.
What is the InChIKey of methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
The InChIKey is DAUUCWAVRDBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-18-6-3-7-8(9(17)19-2)14-15-16(7)5-4-10(11,12)13/h3-6H2,1-2H3.
What are the key properties of methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate?
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate has a molecular weight of 281.23 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate is sourced from PubChem (CID 102646116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).