7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C24H19N5OS2 — CID 6414083

IUPAC7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19N5OS2/c1-15-3-7-17(8-4-15)21-22(18-9-5-16(2)6-10-18)27-28-23(26-21)32-14-19-13-20(30)29-11-12-31-24(29)25-19/h3-13H,14H2,1-2H3
InChIKeyVCAZEKBTMLZUKY-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.18
Rot. Bonds5

About 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 6414083) has the molecular formula C24H19N5OS2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID6414083
Molecular FormulaC24H19N5OS2
Molecular Weight457.58 g/mol
Exact Mass457.10
IUPAC Name7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19N5OS2/c1-15-3-7-17(8-4-15)21-22(18-9-5-16(2)6-10-18)27-28-23(26-21)32-14-19-13-20(30)29-11-12-31-24(29)25-19/h3-13H,14H2,1-2H3
InChIKeyVCAZEKBTMLZUKY-UHFFFAOYSA-N
XLogP5.18
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2-amino-4-methylphenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43302546
7-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47110967
7-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2639763
7-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2603806
7-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8916553
7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3251293
7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028308
7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237
7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42960234
7-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2108273
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-methylcarbamimidothioate
CID 8776315
7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2575338

Frequently Asked Questions

What is the IUPAC name of 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 6414083) is 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VCAZEKBTMLZUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS2/c1-15-3-7-17(8-4-15)21-22(18-9-5-16(2)6-10-18)27-28-23(26-21)32-14-19-13-20(30)29-11-12-31-24(29)25-19/h3-13H,14H2,1-2H3.
What are the key properties of 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 457.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 6414083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).