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

C9H9N3O2S — CID 166607538

IUPACmethyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1n[nH]c(C)n1
InChIInChI=1S/C9H9N3O2S/c1-5-10-8(12-11-5)6-3-4-15-7(6)9(13)14-2/h3-4H,1-2H3,(H,10,11,12)
InChIKeyJVDREKQMYJSNQM-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.63
Rot. Bonds2

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

methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate (PubChem CID 166607538) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate
PubChem CID166607538
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1n[nH]c(C)n1
InChIInChI=1S/C9H9N3O2S/c1-5-10-8(12-11-5)6-3-4-15-7(6)9(13)14-2/h3-4H,1-2H3,(H,10,11,12)
InChIKeyJVDREKQMYJSNQM-UHFFFAOYSA-N
XLogP1.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxylate
CID 166607481
methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate
CID 134634500
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 4-methyl-2-[(3-methylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 78808645
methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 43547547
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]thiophene-2-carboxylate
CID 43408089
2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
CID 114897949

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate (CID 166607538) is methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate is COC(=O)c1sccc1-c1n[nH]c(C)n1.
What is the InChIKey of methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate?
The InChIKey is JVDREKQMYJSNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-5-10-8(12-11-5)6-3-4-15-7(6)9(13)14-2/h3-4H,1-2H3,(H,10,11,12).
What are the key properties of methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate?
methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate is sourced from PubChem (CID 166607538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).