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

C7H7N5O2S — CID 65216251

IUPACethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2csnn2)n[nH]1
InChIInChI=1S/C7H7N5O2S/c1-2-14-7(13)6-8-5(10-11-6)4-3-15-12-9-4/h3H,2H2,1H3,(H,8,10,11)
InChIKeyJVOBWYIIJURHDT-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.50
Rot. Bonds3

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

ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 65216251) has the molecular formula C7H7N5O2S and a molecular weight of 225.23 g/mol. Its IUPAC name is ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID65216251
Molecular FormulaC7H7N5O2S
Molecular Weight225.23 g/mol
Exact Mass225.03
IUPAC Nameethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2csnn2)n[nH]1
InChIInChI=1S/C7H7N5O2S/c1-2-14-7(13)6-8-5(10-11-6)4-3-15-12-9-4/h3H,2H2,1H3,(H,8,10,11)
InChIKeyJVOBWYIIJURHDT-UHFFFAOYSA-N
XLogP0.50
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate (CID 65216251) is ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2csnn2)n[nH]1.
What is the InChIKey of ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is JVOBWYIIJURHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2S/c1-2-14-7(13)6-8-5(10-11-6)4-3-15-12-9-4/h3H,2H2,1H3,(H,8,10,11).
What are the key properties of ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 225.23 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 65216251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).