ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate

C8H10F3N3O2 — CID 63382129

IUPACethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CC(F)(F)F)n(C)n1
InChIInChI=1S/C8H10F3N3O2/c1-3-16-7(15)6-12-5(14(2)13-6)4-8(9,10)11/h3-4H2,1-2H3
InChIKeyWFMFPYGYKBDGQB-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.10
Rot. Bonds3

About ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 63382129) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
PubChem CID63382129
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Nameethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CC(F)(F)F)n(C)n1
InChIInChI=1S/C8H10F3N3O2/c1-3-16-7(15)6-12-5(14(2)13-6)4-8(9,10)11/h3-4H2,1-2H3
InChIKeyWFMFPYGYKBDGQB-UHFFFAOYSA-N
XLogP1.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
lithium(1+) 3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 169162817
ethyl 5-(hydroxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382170
ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382294
ethyl 3-(hydroxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 155820989
1H-1,2,4-Triazole-5-carboxylic acid, 3-methyl-1-(1-methylethyl)-, ethyl ester
CID 58204754
{3-isopropyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
CID 74241682
Methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate (CID 63382129) is ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CC(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is WFMFPYGYKBDGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-3-16-7(15)6-12-5(14(2)13-6)4-8(9,10)11/h3-4H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).