ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate

C16H16N4O3S — CID 91660906

IUPACethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1Cc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C16H16N4O3S/c1-3-23-15(21)12-10-24-16(22)20(12)9-13-17-18-14(19(13)2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyUQASWAAOEBUGPH-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.93
Rot. Bonds5

About ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate

ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate (PubChem CID 91660906) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
PubChem CID91660906
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1Cc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C16H16N4O3S/c1-3-23-15(21)12-10-24-16(22)20(12)9-13-17-18-14(19(13)2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyUQASWAAOEBUGPH-UHFFFAOYSA-N
XLogP1.93
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate (CID 91660906) is ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(=O)n1Cc1nnc(-c2ccccc2)n1C.
What is the InChIKey of ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
The InChIKey is UQASWAAOEBUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-23-15(21)12-10-24-16(22)20(12)9-13-17-18-14(19(13)2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91660906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).