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

C9H9N7OS2 — CID 20938969

IUPAC7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C9H9N7OS2/c1-4-15-16-6(17)2-5(11-9(16)19-4)3-18-8-12-7(10)13-14-8/h2H,3H2,1H3,(H3,10,12,13,14)
InChIKeyBGDKYAABRSXEEX-UHFFFAOYSA-N
MW295.35 g/mol
LogP0.45
Rot. Bonds3

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

7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938969) has the molecular formula C9H9N7OS2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938969
Molecular FormulaC9H9N7OS2
Molecular Weight295.35 g/mol
Exact Mass295.03
IUPAC Name7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C9H9N7OS2/c1-4-15-16-6(17)2-5(11-9(16)19-4)3-18-8-12-7(10)13-14-8/h2H,3H2,1H3,(H3,10,12,13,14)
InChIKeyBGDKYAABRSXEEX-UHFFFAOYSA-N
XLogP0.45
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938969) is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1.
What is the InChIKey of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BGDKYAABRSXEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7OS2/c1-4-15-16-6(17)2-5(11-9(16)19-4)3-18-8-12-7(10)13-14-8/h2H,3H2,1H3,(H3,10,12,13,14).
What are the key properties of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 295.35 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).