ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate

C12H16N4O4S — CID 12689854

IUPACethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccsc2C(OC)OC)c1N
InChIInChI=1S/C12H16N4O4S/c1-4-20-11(17)8-10(13)16(15-14-8)7-5-6-21-9(7)12(18-2)19-3/h5-6,12H,4,13H2,1-3H3
InChIKeyXQSNYTAWTLDYEY-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.38
Rot. Bonds6

About ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate

ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate (PubChem CID 12689854) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate
PubChem CID12689854
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Nameethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccsc2C(OC)OC)c1N
InChIInChI=1S/C12H16N4O4S/c1-4-20-11(17)8-10(13)16(15-14-8)7-5-6-21-9(7)12(18-2)19-3/h5-6,12H,4,13H2,1-3H3
InChIKeyXQSNYTAWTLDYEY-UHFFFAOYSA-N
XLogP1.38
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate
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CID 82195352
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
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propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate
CID 82220971
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
CID 17039291
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate (CID 12689854) is ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccsc2C(OC)OC)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate?
The InChIKey is XQSNYTAWTLDYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-4-20-11(17)8-10(13)16(15-14-8)7-5-6-21-9(7)12(18-2)19-3/h5-6,12H,4,13H2,1-3H3.
What are the key properties of ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate?
ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-(dimethoxymethyl)thiophen-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 12689854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).