ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate

C7H9F2N3O2 — CID 67023018

IUPACethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nnn1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-3-14-6(13)5-4(2)10-11-12(5)7(8)9/h7H,3H2,1-2H3
InChIKeyBDNNBKCJAISGES-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.16
Rot. Bonds3

About ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate

ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate (PubChem CID 67023018) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
PubChem CID67023018
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Nameethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nnn1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-3-14-6(13)5-4(2)10-11-12(5)7(8)9/h7H,3H2,1-2H3
InChIKeyBDNNBKCJAISGES-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate (CID 67023018) is ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1c(C)nnn1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate?
The InChIKey is BDNNBKCJAISGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-3-14-6(13)5-4(2)10-11-12(5)7(8)9/h7H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate?
ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 67023018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).