2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C9H8N6OS2 — CID 20938957

IUPAC2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C9H8N6OS2/c1-5-14-15-7(16)2-6(12-9(15)18-5)3-17-8-10-4-11-13-8/h2,4H,3H2,1H3,(H,10,11,13)
InChIKeyQDQDPMZRUSENQS-UHFFFAOYSA-N
MW280.34 g/mol
LogP0.87
Rot. Bonds3

About 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938957) has the molecular formula C9H8N6OS2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938957
Molecular FormulaC9H8N6OS2
Molecular Weight280.34 g/mol
Exact Mass280.02
IUPAC Name2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C9H8N6OS2/c1-5-14-15-7(16)2-6(12-9(15)18-5)3-17-8-10-4-11-13-8/h2,4H,3H2,1H3,(H,10,11,13)
InChIKeyQDQDPMZRUSENQS-UHFFFAOYSA-N
XLogP0.87
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938957) is 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1.
What is the InChIKey of 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QDQDPMZRUSENQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6OS2/c1-5-14-15-7(16)2-6(12-9(15)18-5)3-17-8-10-4-11-13-8/h2,4H,3H2,1H3,(H,10,11,13).
What are the key properties of 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 280.34 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).