5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C10H14N4OS — CID 135732099

IUPAC5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCSc1nnc2[nH]c(=O)c(C)c(C)n12
InChIInChI=1S/C10H14N4OS/c1-4-5-16-10-13-12-9-11-8(15)6(2)7(3)14(9)10/h4-5H2,1-3H3,(H,11,12,15)
InChIKeyIOMPPPUDKBCSBB-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.54
Rot. Bonds3

About 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732099) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732099
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCSc1nnc2[nH]c(=O)c(C)c(C)n12
InChIInChI=1S/C10H14N4OS/c1-4-5-16-10-13-12-9-11-8(15)6(2)7(3)14(9)10/h4-5H2,1-3H3,(H,11,12,15)
InChIKeyIOMPPPUDKBCSBB-UHFFFAOYSA-N
XLogP1.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732099) is 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCSc1nnc2[nH]c(=O)c(C)c(C)n12.
What is the InChIKey of 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is IOMPPPUDKBCSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-4-5-16-10-13-12-9-11-8(15)6(2)7(3)14(9)10/h4-5H2,1-3H3,(H,11,12,15).
What are the key properties of 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 238.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).