3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

C18H11Cl2N3OS — CID 73056625

IUPAC3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESO=c1nc2scc(-c3ccc(Cl)cc3)n2nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H11Cl2N3OS/c19-13-5-1-11(2-6-13)9-15-17(24)21-18-23(22-15)16(10-25-18)12-3-7-14(20)8-4-12/h1-8,10H,9H2
InChIKeyOWFIUCMKUYSPCW-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.72
Rot. Bonds3

About 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 73056625) has the molecular formula C18H11Cl2N3OS and a molecular weight of 388.28 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID73056625
Molecular FormulaC18H11Cl2N3OS
Molecular Weight388.28 g/mol
Exact Mass387.00
IUPAC Name3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESO=c1nc2scc(-c3ccc(Cl)cc3)n2nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H11Cl2N3OS/c19-13-5-1-11(2-6-13)9-15-17(24)21-18-23(22-15)16(10-25-18)12-3-7-14(20)8-4-12/h1-8,10H,9H2
InChIKeyOWFIUCMKUYSPCW-UHFFFAOYSA-N
XLogP4.72
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 73056625) is 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is O=c1nc2scc(-c3ccc(Cl)cc3)n2nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is OWFIUCMKUYSPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3OS/c19-13-5-1-11(2-6-13)9-15-17(24)21-18-23(22-15)16(10-25-18)12-3-7-14(20)8-4-12/h1-8,10H,9H2.
What are the key properties of 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one has a molecular weight of 388.28 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 73056625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).