1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H18N6OS — CID 60565045

IUPAC1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nccn3C)nnc12
InChIInChI=1S/C17H18N6OS/c1-3-9-22-15(24)12-6-4-5-7-13(12)23-16(22)19-20-17(23)25-11-14-18-8-10-21(14)2/h4-8,10H,3,9,11H2,1-2H3
InChIKeyTXFDIBCEDCYBMX-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.48
Rot. Bonds5

About 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60565045) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60565045
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nccn3C)nnc12
InChIInChI=1S/C17H18N6OS/c1-3-9-22-15(24)12-6-4-5-7-13(12)23-16(22)19-20-17(23)25-11-14-18-8-10-21(14)2/h4-8,10H,3,9,11H2,1-2H3
InChIKeyTXFDIBCEDCYBMX-UHFFFAOYSA-N
XLogP2.48
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60565045) is 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCc3nccn3C)nnc12.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is TXFDIBCEDCYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-3-9-22-15(24)12-6-4-5-7-13(12)23-16(22)19-20-17(23)25-11-14-18-8-10-21(14)2/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 354.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60565045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).