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

C14H12N4O2S — CID 63382254

IUPACethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cscn2)n(-c2ccccc2)n1
InChIInChI=1S/C14H12N4O2S/c1-2-20-14(19)12-16-13(11-8-21-9-15-11)18(17-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyLNPMCLLYORRGJT-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.57
Rot. Bonds4

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

ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 63382254) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
PubChem CID63382254
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Nameethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cscn2)n(-c2ccccc2)n1
InChIInChI=1S/C14H12N4O2S/c1-2-20-14(19)12-16-13(11-8-21-9-15-11)18(17-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyLNPMCLLYORRGJT-UHFFFAOYSA-N
XLogP2.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
CID 63382177
ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 112794499
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
ethyl (4R)-6-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27276049
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607183
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606622
ethyl 2-(1,3-thiazol-4-yl)pyridine-3-carboxylate
CID 146331533
ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate
CID 159962135
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509447

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate (CID 63382254) is ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cscn2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is LNPMCLLYORRGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-2-20-14(19)12-16-13(11-8-21-9-15-11)18(17-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).