7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H15N5OS2 — CID 20939091

IUPAC7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Cc1nc(SCc2cc(=O)n3ccsc3n2)n[nH]1
InChIInChI=1S/C13H15N5OS2/c1-8(2)5-10-15-12(17-16-10)21-7-9-6-11(19)18-3-4-20-13(18)14-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16,17)
InChIKeyPGXSOZDYPBLNIP-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.36
Rot. Bonds5

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

7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939091) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939091
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Cc1nc(SCc2cc(=O)n3ccsc3n2)n[nH]1
InChIInChI=1S/C13H15N5OS2/c1-8(2)5-10-15-12(17-16-10)21-7-9-6-11(19)18-3-4-20-13(18)14-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16,17)
InChIKeyPGXSOZDYPBLNIP-UHFFFAOYSA-N
XLogP2.36
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 20939091) is 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(C)Cc1nc(SCc2cc(=O)n3ccsc3n2)n[nH]1.
What is the InChIKey of 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PGXSOZDYPBLNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-8(2)5-10-15-12(17-16-10)21-7-9-6-11(19)18-3-4-20-13(18)14-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16,17).
What are the key properties of 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 321.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).