methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate

C11H16F3N3O3 — CID 103113838

IUPACmethyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-3-4-8-9(10(18)19-2)15-16-17(8)5-6-20-7-11(12,13)14/h3-7H2,1-2H3
InChIKeyZROFVFKNKFDGNH-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.60
Rot. Bonds7

About methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate

methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate (PubChem CID 103113838) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
PubChem CID103113838
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Namemethyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-3-4-8-9(10(18)19-2)15-16-17(8)5-6-20-7-11(12,13)14/h3-7H2,1-2H3
InChIKeyZROFVFKNKFDGNH-UHFFFAOYSA-N
XLogP1.60
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542

Frequently Asked Questions

What is the IUPAC name of methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate (CID 103113838) is methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1CCOCC(F)(F)F.
What is the InChIKey of methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate?
The InChIKey is ZROFVFKNKFDGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-3-4-8-9(10(18)19-2)15-16-17(8)5-6-20-7-11(12,13)14/h3-7H2,1-2H3.
What are the key properties of methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate?
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).