ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate

C13H13F2N3O2 — CID 83231960

IUPACethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-3-20-13(19)12-17-16-8(2)18(12)7-9-4-5-10(14)6-11(9)15/h4-6H,3,7H2,1-2H3
InChIKeyHYMQFSLEBUICFQ-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83231960) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83231960
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Nameethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-3-20-13(19)12-17-16-8(2)18(12)7-9-4-5-10(14)6-11(9)15/h4-6H,3,7H2,1-2H3
InChIKeyHYMQFSLEBUICFQ-UHFFFAOYSA-N
XLogP2.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232820
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 83233129
ethyl 6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674805
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
ethyl 5-chloro-1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162188
2-[1-[(2,4-difluorophenyl)methyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344371
ethyl 6-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylate
CID 62048016
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
1-[(2,4-difluorophenyl)methyl]-5-methyltriazol-4-amine
CID 79541938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate (CID 83231960) is ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HYMQFSLEBUICFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-3-20-13(19)12-17-16-8(2)18(12)7-9-4-5-10(14)6-11(9)15/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).