4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C14H12N6OS3 — CID 51190555

About 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 51190555) has the molecular formula C14H12N6OS3 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 51190555
• Molecular Formula: C14H12N6OS3
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.02
• IUPAC Name: 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CSc1nnc(SCc2nnc3n(C)c(=O)c4ccccc4n23)s1
• InChI: InChI=1S/C14H12N6OS3/c1-19-11(21)8-5-3-4-6-9(8)20-10(15-16-12(19)20)7-23-14-18-17-13(22-2)24-14/h3-6H,7H2,1-2H3
• InChIKey: DFQTZYSCQZSCKZ-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 77.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 51190555) is 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CSc1nnc(SCc2nnc3n(C)c(=O)c4ccccc4n23)s1.

What is the InChIKey of 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is DFQTZYSCQZSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS3/c1-19-11(21)8-5-3-4-6-9(8)20-10(15-16-12(19)20)7-23-14-18-17-13(22-2)24-14/h3-6H,7H2,1-2H3.

What are the key properties of 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 376.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 51190555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).