ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate

C9H12N6O3S — CID 82221624

IUPACethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nnc(COC)s2)c1N
InChIInChI=1S/C9H12N6O3S/c1-3-18-8(16)6-7(10)15(14-12-6)9-13-11-5(19-9)4-17-2/h3-4,10H2,1-2H3
InChIKeyOKAOTYXDRZAXRN-UHFFFAOYSA-N
MW284.30 g/mol
LogP0.02
Rot. Bonds5

About ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate

ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate (PubChem CID 82221624) has the molecular formula C9H12N6O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate
PubChem CID82221624
Molecular FormulaC9H12N6O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Nameethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nnc(COC)s2)c1N
InChIInChI=1S/C9H12N6O3S/c1-3-18-8(16)6-7(10)15(14-12-6)9-13-11-5(19-9)4-17-2/h3-4,10H2,1-2H3
InChIKeyOKAOTYXDRZAXRN-UHFFFAOYSA-N
XLogP0.02
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate
CID 12689854
ethyl 5-amino-1-(5-ethyl-1,3,4-thiadiazol-2-yl)imidazole-4-carboxylate
CID 107645910
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82221567
propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate
CID 82220971
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
CID 82221558
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 94962827
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82221614
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate (CID 82221624) is ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nnc(COC)s2)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate?
The InChIKey is OKAOTYXDRZAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3S/c1-3-18-8(16)6-7(10)15(14-12-6)9-13-11-5(19-9)4-17-2/h3-4,10H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate?
ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate has a molecular weight of 284.30 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 82221624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).