ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate

C9H13F2N3O2S — CID 102644950

IUPACethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSC)c1C(F)F
InChIInChI=1S/C9H13F2N3O2S/c1-3-16-9(15)6-7(8(10)11)14(13-12-6)4-5-17-2/h8H,3-5H2,1-2H3
InChIKeyBELGTMHUJSTNSI-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.76
Rot. Bonds6

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

ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate (PubChem CID 102644950) has the molecular formula C9H13F2N3O2S and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate
PubChem CID102644950
Molecular FormulaC9H13F2N3O2S
Molecular Weight265.28 g/mol
Exact Mass265.07
IUPAC Nameethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSC)c1C(F)F
InChIInChI=1S/C9H13F2N3O2S/c1-3-16-9(15)6-7(8(10)11)14(13-12-6)4-5-17-2/h8H,3-5H2,1-2H3
InChIKeyBELGTMHUJSTNSI-UHFFFAOYSA-N
XLogP1.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate (CID 102644950) is ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCSC)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate?
The InChIKey is BELGTMHUJSTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2S/c1-3-16-9(15)6-7(8(10)11)14(13-12-6)4-5-17-2/h8H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate is sourced from PubChem (CID 102644950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).