ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate

C10H12N4O2S — CID 65198489

IUPACethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2csc(C)n2)n(C)n1
InChIInChI=1S/C10H12N4O2S/c1-4-16-10(15)8-12-9(14(3)13-8)7-5-17-6(2)11-7/h5H,4H2,1-3H3
InChIKeyBJSBNCUTACRXHU-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.42
Rot. Bonds3

About ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 65198489) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
PubChem CID65198489
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Nameethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2csc(C)n2)n(C)n1
InChIInChI=1S/C10H12N4O2S/c1-4-16-10(15)8-12-9(14(3)13-8)7-5-17-6(2)11-7/h5H,4H2,1-3H3
InChIKeyBJSBNCUTACRXHU-UHFFFAOYSA-N
XLogP1.42
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate (CID 65198489) is ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2csc(C)n2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is BJSBNCUTACRXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-4-16-10(15)8-12-9(14(3)13-8)7-5-17-6(2)11-7/h5H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 252.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 65198489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).