3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C15H14Cl2N4OS — CID 135732096

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3Cl)n12
InChIInChI=1S/C15H14Cl2N4OS/c1-2-3-11-7-13(22)18-14-19-20-15(21(11)14)23-8-9-4-5-10(16)6-12(9)17/h4-7H,2-3,8H2,1H3,(H,18,19,22)
InChIKeyGAEHTECSUHDZRO-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.97
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732096) has the molecular formula C15H14Cl2N4OS and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732096
Molecular FormulaC15H14Cl2N4OS
Molecular Weight369.28 g/mol
Exact Mass368.03
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3Cl)n12
InChIInChI=1S/C15H14Cl2N4OS/c1-2-3-11-7-13(22)18-14-19-20-15(21(11)14)23-8-9-4-5-10(16)6-12(9)17/h4-7H,2-3,8H2,1H3,(H,18,19,22)
InChIKeyGAEHTECSUHDZRO-UHFFFAOYSA-N
XLogP3.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732096) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3Cl)n12.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is GAEHTECSUHDZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4OS/c1-2-3-11-7-13(22)18-14-19-20-15(21(11)14)23-8-9-4-5-10(16)6-12(9)17/h4-7H,2-3,8H2,1H3,(H,18,19,22).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 369.28 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).