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

C10H14F3N3O2 — CID 83231532

IUPACethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-3-18-9(17)8-15-14-7(2)16(8)6-4-5-10(11,12)13/h3-6H2,1-2H3
InChIKeyQLTILBDHOKIZJC-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate (PubChem CID 83231532) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
PubChem CID83231532
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Nameethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-3-18-9(17)8-15-14-7(2)16(8)6-4-5-10(11,12)13/h3-6H2,1-2H3
InChIKeyQLTILBDHOKIZJC-UHFFFAOYSA-N
XLogP2.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate (CID 83231532) is ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CCCC(F)(F)F.
What is the InChIKey of ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is QLTILBDHOKIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-3-18-9(17)8-15-14-7(2)16(8)6-4-5-10(11,12)13/h3-6H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).