1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H18N4O2S — CID 2493568

IUPAC1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIInChI=1S/C20H18N4O2S/c1-2-12-23-18(26)15-10-6-7-11-16(15)24-19(23)21-22-20(24)27-13-17(25)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyQLJDCLQNSDWNPG-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.43
Rot. Bonds6

About 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2493568) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2493568
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIInChI=1S/C20H18N4O2S/c1-2-12-23-18(26)15-10-6-7-11-16(15)24-19(23)21-22-20(24)27-13-17(25)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyQLJDCLQNSDWNPG-UHFFFAOYSA-N
XLogP3.43
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2493568) is 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12.
What is the InChIKey of 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QLJDCLQNSDWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-2-12-23-18(26)15-10-6-7-11-16(15)24-19(23)21-22-20(24)27-13-17(25)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 378.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2493568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).