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

C12H15N7OS2 — CID 20939047

IUPAC7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C12H15N7OS2/c1-2-3-4-8-18-19-9(20)5-7(14-12(19)22-8)6-21-11-15-10(13)16-17-11/h5H,2-4,6H2,1H3,(H3,13,15,16,17)
InChIKeyWZNWJXLYKFEHDF-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.49
Rot. Bonds6

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

7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939047) has the molecular formula C12H15N7OS2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[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-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939047
Molecular FormulaC12H15N7OS2
Molecular Weight337.43 g/mol
Exact Mass337.08
IUPAC Name7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C12H15N7OS2/c1-2-3-4-8-18-19-9(20)5-7(14-12(19)22-8)6-21-11-15-10(13)16-17-11/h5H,2-4,6H2,1H3,(H3,13,15,16,17)
InChIKeyWZNWJXLYKFEHDF-UHFFFAOYSA-N
XLogP1.49
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[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-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939047) is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[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-butyl-[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-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCc1nn2c(=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-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WZNWJXLYKFEHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7OS2/c1-2-3-4-8-18-19-9(20)5-7(14-12(19)22-8)6-21-11-15-10(13)16-17-11/h5H,2-4,6H2,1H3,(H3,13,15,16,17).
What are the key properties of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 337.43 g/mol, XLogP of 1.49, 6 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-butyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).