2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone

C25H20N4OS — CID 1430976

IUPAC2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1
InChIInChI=1S/C25H20N4OS/c1-17-11-13-19(14-12-17)22(30)16-31-25-28-27-24-20-9-5-6-10-21(20)26-23(29(24)25)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyGYARWXIGIWEFFU-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.15
Rot. Bonds6

About 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 1430976) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID1430976
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1
InChIInChI=1S/C25H20N4OS/c1-17-11-13-19(14-12-17)22(30)16-31-25-28-27-24-20-9-5-6-10-21(20)26-23(29(24)25)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyGYARWXIGIWEFFU-UHFFFAOYSA-N
XLogP5.15
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 1430976) is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is GYARWXIGIWEFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-17-11-13-19(14-12-17)22(30)16-31-25-28-27-24-20-9-5-6-10-21(20)26-23(29(24)25)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3.
What are the key properties of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 424.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 1430976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).