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

C9H10N4O2S — CID 170323247

IUPACethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cscn2)nn1C
InChIInChI=1S/C9H10N4O2S/c1-3-15-9(14)8-11-7(12-13(8)2)6-4-16-5-10-6/h4-5H,3H2,1-2H3
InChIKeyZLGVFSCSFWKHMV-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.12
Rot. Bonds3

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

ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 170323247) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
PubChem CID170323247
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Nameethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cscn2)nn1C
InChIInChI=1S/C9H10N4O2S/c1-3-15-9(14)8-11-7(12-13(8)2)6-4-16-5-10-6/h4-5H,3H2,1-2H3
InChIKeyZLGVFSCSFWKHMV-UHFFFAOYSA-N
XLogP1.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate (CID 170323247) is ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cscn2)nn1C.
What is the InChIKey of ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is ZLGVFSCSFWKHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-3-15-9(14)8-11-7(12-13(8)2)6-4-16-5-10-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 238.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 170323247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).