2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H16N6OS2 — CID 42885922

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)sc2n1
InChIInChI=1S/C22H16N6OS2/c1-14-12-18(29)28-22(23-14)31-17(27-28)13-30-21-24-19(15-8-4-2-5-9-15)20(25-26-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3
InChIKeyHQOXPPNBQSRSHG-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.27
Rot. Bonds5

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42885922) has the molecular formula C22H16N6OS2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID42885922
Molecular FormulaC22H16N6OS2
Molecular Weight444.55 g/mol
Exact Mass444.08
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)sc2n1
InChIInChI=1S/C22H16N6OS2/c1-14-12-18(29)28-22(23-14)31-17(27-28)13-30-21-24-19(15-8-4-2-5-9-15)20(25-26-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3
InChIKeyHQOXPPNBQSRSHG-UHFFFAOYSA-N
XLogP4.27
TPSA85.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-methyl-2-[(5-phenyltetrazol-2-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8685074
2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 79131120
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43250899
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9309065
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8889371
2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
CID 75539412
2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 112695367
2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51644842
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 66230138
(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194491

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 42885922) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)sc2n1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HQOXPPNBQSRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS2/c1-14-12-18(29)28-22(23-14)31-17(27-28)13-30-21-24-19(15-8-4-2-5-9-15)20(25-26-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 444.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42885922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).