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

C7H9F2N3O2 — CID 169163356

IUPACethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)nn1C
InChIInChI=1S/C7H9F2N3O2/c1-3-14-7(13)6-10-5(4(8)9)11-12(6)2/h4H,3H2,1-2H3
InChIKeyLNXXPWMTCGNURK-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.93
Rot. Bonds3

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

ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 169163356) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
PubChem CID169163356
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Nameethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)nn1C
InChIInChI=1S/C7H9F2N3O2/c1-3-14-7(13)6-10-5(4(8)9)11-12(6)2/h4H,3H2,1-2H3
InChIKeyLNXXPWMTCGNURK-UHFFFAOYSA-N
XLogP0.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.93
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-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
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 dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
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 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 146155006
ethyl 3-(hydroxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 155820989

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate (CID 169163356) is ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(F)F)nn1C.
What is the InChIKey of ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is LNXXPWMTCGNURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-3-14-7(13)6-10-5(4(8)9)11-12(6)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 169163356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).