ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate

C11H9N5O2S — CID 1499204

IUPACethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1-n1nnc2ccccc21
InChIInChI=1S/C11H9N5O2S/c1-2-18-11(17)9-10(19-15-13-9)16-8-6-4-3-5-7(8)12-14-16/h3-6H,2H2,1H3
InChIKeyCUWQQSNTVTYNPN-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.45
Rot. Bonds3

About ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate

ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate (PubChem CID 1499204) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
PubChem CID1499204
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Nameethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1-n1nnc2ccccc21
InChIInChI=1S/C11H9N5O2S/c1-2-18-11(17)9-10(19-15-13-9)16-8-6-4-3-5-7(8)12-14-16/h3-6H,2H2,1H3
InChIKeyCUWQQSNTVTYNPN-UHFFFAOYSA-N
XLogP1.45
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate
CID 11043346
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
ethyl triazolo[1,5-a]pyridine-3-carboxylate
CID 13111408
ethyl N-(benzotriazol-1-yl)carbamate
CID 71192391
ethyl 5-(4-hydroxyphenyl)thiadiazole-4-carboxylate
CID 135819069
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
CID 102311931
ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 118984643
ethyl imidazo[5,1-b][1,3]benzothiazole-3-carboxylate
CID 132577655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate (CID 1499204) is ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1-n1nnc2ccccc21.
What is the InChIKey of ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate?
The InChIKey is CUWQQSNTVTYNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S/c1-2-18-11(17)9-10(19-15-13-9)16-8-6-4-3-5-7(8)12-14-16/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate?
ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate has a molecular weight of 275.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate is sourced from PubChem (CID 1499204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).