ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate

C14H16F6N6O4 — CID 87240193

IUPACethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1C.CCOC(=O)c1nn(C)nc1C(F)(F)F
InChIInChI=1S/2C7H8F3N3O2/c1-3-15-6(14)4-5(7(8,9)10)11-12-13(4)2;1-3-15-6(14)4-5(7(8,9)10)12-13(2)11-4/h2*3H2,1-2H3
InChIKeyHVJORQSPYKPAQL-UHFFFAOYSA-N
MW446.31 g/mol
LogP2.02
Rot. Bonds4

About ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 87240193) has the molecular formula C14H16F6N6O4 and a molecular weight of 446.31 g/mol. Its IUPAC name is ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID87240193
Molecular FormulaC14H16F6N6O4
Molecular Weight446.31 g/mol
Exact Mass446.11
IUPAC Nameethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1C.CCOC(=O)c1nn(C)nc1C(F)(F)F
InChIInChI=1S/2C7H8F3N3O2/c1-3-15-6(14)4-5(7(8,9)10)11-12-13(4)2;1-3-15-6(14)4-5(7(8,9)10)12-13(2)11-4/h2*3H2,1-2H3
InChIKeyHVJORQSPYKPAQL-UHFFFAOYSA-N
XLogP2.02
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 87240193) is ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nnn1C.CCOC(=O)c1nn(C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is HVJORQSPYKPAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8F3N3O2/c1-3-15-6(14)4-5(7(8,9)10)11-12-13(4)2;1-3-15-6(14)4-5(7(8,9)10)12-13(2)11-4/h2*3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 446.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 87240193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).