5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C18H14ClN3O2S — CID 2906653

IUPAC5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(-c2nc3n(n2)C(=O)CC(c2ccc(Cl)cc2)S3)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-14-8-4-12(5-9-14)17-20-18-22(21-17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3
InChIKeyLEPLTEYUMMDEER-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.48
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 2906653) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID2906653
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(-c2nc3n(n2)C(=O)CC(c2ccc(Cl)cc2)S3)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-14-8-4-12(5-9-14)17-20-18-22(21-17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3
InChIKeyLEPLTEYUMMDEER-UHFFFAOYSA-N
XLogP4.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Chlorophenyl)-2-{[5-(4-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991478
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1241234
3-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3744793
5-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916727
6-(4-chlorophenyl)-3-(4-methoxybenzyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7385684
2-[6-(4-chlorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
CID 85027564
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2919977
5-(4-ethoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2936313
5-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 3250000
5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 3554122
2-(3,4-Diethoxyphenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4050663
2-(4-methoxyphenyl)-5-(thiophen-2-yl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 3726940

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 2906653) is 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is COc1ccc(-c2nc3n(n2)C(=O)CC(c2ccc(Cl)cc2)S3)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is LEPLTEYUMMDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-14-8-4-12(5-9-14)17-20-18-22(21-17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 371.85 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 2906653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).