ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate

C12H11F2N3O2 — CID 58191733

IUPACethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C12H11F2N3O2/c1-3-19-12(18)11-7(2)17(16-15-11)8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3
InChIKeyCIXKEJOYCFGBIE-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.03
Rot. Bonds3

About ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate

ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 58191733) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID58191733
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Nameethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C12H11F2N3O2/c1-3-19-12(18)11-7(2)17(16-15-11)8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3
InChIKeyCIXKEJOYCFGBIE-UHFFFAOYSA-N
XLogP2.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 167868692
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide
CID 167983319
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate (CID 58191733) is ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(F)c(F)c2)c1C.
What is the InChIKey of ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is CIXKEJOYCFGBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-3-19-12(18)11-7(2)17(16-15-11)8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 58191733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).