ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate

C10H11N3O2S — CID 166607481

IUPACethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1-c1n[nH]c(C)n1
InChIInChI=1S/C10H11N3O2S/c1-3-15-10(14)7-4-5-16-8(7)9-11-6(2)12-13-9/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyXCWWXEOWIIMQBI-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.02
Rot. Bonds3

About ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate

ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate (PubChem CID 166607481) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate
PubChem CID166607481
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1-c1n[nH]c(C)n1
InChIInChI=1S/C10H11N3O2S/c1-3-15-10(14)7-4-5-16-8(7)9-11-6(2)12-13-9/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyXCWWXEOWIIMQBI-UHFFFAOYSA-N
XLogP2.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(furan-2-yl)thiophene-3-carboxylate
CID 10376255
methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate
CID 166607538
ethyl 2-arsanylthiophene-3-carboxylate
CID 173196725
ethyl 6-(3-methylthiophen-2-yl)-2-propylpyridine-3-carboxylate
CID 116533106
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 2-(2-hydroxyethoxycarbonylamino)thiophene-3-carboxylate
CID 79345757
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 2-[carbamoyl(ethyl)amino]thiophene-3-carboxylate
CID 54007787
ethyl 2-(sulfamoylamino)thiophene-3-carboxylate
CID 112573422
ethyl 2-propan-2-yl-6-(1,3-thiazol-2-yl)pyridine-3-carboxylate
CID 116533369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate (CID 166607481) is ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate is CCOC(=O)c1ccsc1-c1n[nH]c(C)n1.
What is the InChIKey of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate?
The InChIKey is XCWWXEOWIIMQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-3-15-10(14)7-4-5-16-8(7)9-11-6(2)12-13-9/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate?
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate is sourced from PubChem (CID 166607481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).