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

C14H18N4O3S — CID 86797136

IUPACethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1Cc1nnc(C2CCC2)n1C
InChIInChI=1S/C14H18N4O3S/c1-3-21-13(19)10-8-22-14(20)18(10)7-11-15-16-12(17(11)2)9-5-4-6-9/h8-9H,3-7H2,1-2H3
InChIKeyIRCSIRNHAXTKRP-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.53
Rot. Bonds5

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

ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate (PubChem CID 86797136) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
PubChem CID86797136
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Nameethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1Cc1nnc(C2CCC2)n1C
InChIInChI=1S/C14H18N4O3S/c1-3-21-13(19)10-8-22-14(20)18(10)7-11-15-16-12(17(11)2)9-5-4-6-9/h8-9H,3-7H2,1-2H3
InChIKeyIRCSIRNHAXTKRP-UHFFFAOYSA-N
XLogP1.53
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(5-cyclobutyl-4-methyl-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-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate (CID 86797136) is ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(=O)n1Cc1nnc(C2CCC2)n1C.
What is the InChIKey of ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
The InChIKey is IRCSIRNHAXTKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-21-13(19)10-8-22-14(20)18(10)7-11-15-16-12(17(11)2)9-5-4-6-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate?
ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86797136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).