ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate

C10H11N5O2S — CID 75510870

IUPACethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(/C=C/c2cnnn2C)s1
InChIInChI=1S/C10H11N5O2S/c1-3-17-10(16)9-13-12-8(18-9)5-4-7-6-11-14-15(7)2/h4-6H,3H2,1-2H3/b5-4+
InChIKeyWHCCZUNRHJXUSO-SNAWJCMRSA-N
MW265.30 g/mol
LogP1.01
Rot. Bonds4

About ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 75510870) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID75510870
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Nameethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(/C=C/c2cnnn2C)s1
InChIInChI=1S/C10H11N5O2S/c1-3-17-10(16)9-13-12-8(18-9)5-4-7-6-11-14-15(7)2/h4-6H,3H2,1-2H3/b5-4+
InChIKeyWHCCZUNRHJXUSO-SNAWJCMRSA-N
XLogP1.01
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
ethyl 2-methyl-3-(3-methyltriazol-4-yl)propanoate
CID 91508360
ethyl 2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 136542662
ethyl 5-methylpyridazine-3-carboxylate
CID 150390069
diethyl 3-iodopyridazine-4,5-dicarboxylate
CID 11405390
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 80605209
ethyl 5-[2-(2-methoxyethoxy)ethoxy]-1,3,4-thiadiazole-2-carboxylate
CID 113426788
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
ethyl 5-aminopyridazine-3-carboxylate
CID 58897536
ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612799

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate (CID 75510870) is ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(/C=C/c2cnnn2C)s1.
What is the InChIKey of ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is WHCCZUNRHJXUSO-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-3-17-10(16)9-13-12-8(18-9)5-4-7-6-11-14-15(7)2/h4-6H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 265.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-(3-methyltriazol-4-yl)ethenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 75510870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).