2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C22H16N4OS — CID 11361117

IUPAC2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n(-c3ccccc3)c(SCc3ccccc3)nn12
InChIInChI=1S/C22H16N4OS/c27-20-18-13-7-8-14-19(18)23-21-25(17-11-5-2-6-12-17)22(24-26(20)21)28-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKeyZBAMYOWGTLWOMI-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.33
Rot. Bonds4

About 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 11361117) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID11361117
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n(-c3ccccc3)c(SCc3ccccc3)nn12
InChIInChI=1S/C22H16N4OS/c27-20-18-13-7-8-14-19(18)23-21-25(17-11-5-2-6-12-17)22(24-26(20)21)28-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKeyZBAMYOWGTLWOMI-UHFFFAOYSA-N
XLogP4.33
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 11361117) is 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n(-c3ccccc3)c(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is ZBAMYOWGTLWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-20-18-13-7-8-14-19(18)23-21-25(17-11-5-2-6-12-17)22(24-26(20)21)28-15-16-9-3-1-4-10-16/h1-14H,15H2.
What are the key properties of 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 384.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 11361117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).