4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H18N4OS — CID 17416827

IUPAC4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C19H18N4OS/c1-13(2)25-19-21-20-18-22(12-14-8-4-3-5-9-14)17(24)15-10-6-7-11-16(15)23(18)19/h3-11,13H,12H2,1-2H3
InChIKeyODQSSSCQCDPANQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.59
Rot. Bonds4

About 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 17416827) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID17416827
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C19H18N4OS/c1-13(2)25-19-21-20-18-22(12-14-8-4-3-5-9-14)17(24)15-10-6-7-11-16(15)23(18)19/h3-11,13H,12H2,1-2H3
InChIKeyODQSSSCQCDPANQ-UHFFFAOYSA-N
XLogP3.59
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516033
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 167824538
N-carbamoyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 4637205
N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
CID 4790111
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4041603
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 17416827) is 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ODQSSSCQCDPANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13(2)25-19-21-20-18-22(12-14-8-4-3-5-9-14)17(24)15-10-6-7-11-16(15)23(18)19/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 350.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 17416827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).