ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate

C8H10F2N4O3 — CID 102644879

IUPACethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(N)=O)c1C(F)F
InChIInChI=1S/C8H10F2N4O3/c1-2-17-8(16)5-6(7(9)10)14(13-12-5)3-4(11)15/h7H,2-3H2,1H3,(H2,11,15)
InChIKeyKUWLEWDREONCCQ-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.12
Rot. Bonds5

About ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate

ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate (PubChem CID 102644879) has the molecular formula C8H10F2N4O3 and a molecular weight of 248.19 g/mol. Its IUPAC name is ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
PubChem CID102644879
Molecular FormulaC8H10F2N4O3
Molecular Weight248.19 g/mol
Exact Mass248.07
IUPAC Nameethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(N)=O)c1C(F)F
InChIInChI=1S/C8H10F2N4O3/c1-2-17-8(16)5-6(7(9)10)14(13-12-5)3-4(11)15/h7H,2-3H2,1H3,(H2,11,15)
InChIKeyKUWLEWDREONCCQ-UHFFFAOYSA-N
XLogP-0.12
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 5-(difluoromethyl)-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxylate
CID 102644898
ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylate
CID 102645036
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate
CID 165138553
ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate
CID 102644921
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate (CID 102644879) is ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(N)=O)c1C(F)F.
What is the InChIKey of ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate?
The InChIKey is KUWLEWDREONCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N4O3/c1-2-17-8(16)5-6(7(9)10)14(13-12-5)3-4(11)15/h7H,2-3H2,1H3,(H2,11,15).
What are the key properties of ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate?
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate has a molecular weight of 248.19 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 102644879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).