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

C8H9N5O2S — CID 65216252

IUPACethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2csnn2)n(C)n1
InChIInChI=1S/C8H9N5O2S/c1-3-15-8(14)6-9-7(13(2)11-6)5-4-16-12-10-5/h4H,3H2,1-2H3
InChIKeyKSUVYMMIIZHSRE-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.51
Rot. Bonds3

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

ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 65216252) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
PubChem CID65216252
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Nameethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2csnn2)n(C)n1
InChIInChI=1S/C8H9N5O2S/c1-3-15-8(14)6-9-7(13(2)11-6)5-4-16-12-10-5/h4H,3H2,1-2H3
InChIKeyKSUVYMMIIZHSRE-UHFFFAOYSA-N
XLogP0.51
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate (CID 65216252) is ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2csnn2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is KSUVYMMIIZHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-3-15-8(14)6-9-7(13(2)11-6)5-4-16-12-10-5/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 65216252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).