1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H24N4O2S — CID 31432680

IUPAC1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SC(c3ccccc3)c3ccccc3)nnc12
InChIInChI=1S/C26H24N4O2S/c1-32-18-10-17-29-24(31)21-15-8-9-16-22(21)30-25(29)27-28-26(30)33-23(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-9,11-16,23H,10,17-18H2,1H3
InChIKeyAJWGDDKBACLBDL-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.96
Rot. Bonds8

About 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 31432680) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID31432680
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SC(c3ccccc3)c3ccccc3)nnc12
InChIInChI=1S/C26H24N4O2S/c1-32-18-10-17-29-24(31)21-15-8-9-16-22(21)30-25(29)27-28-26(30)33-23(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-9,11-16,23H,10,17-18H2,1H3
InChIKeyAJWGDDKBACLBDL-UHFFFAOYSA-N
XLogP4.96
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432474
4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540888
4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565027
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891
4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30241070
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
1-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573524
1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60513508

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 31432680) is 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SC(c3ccccc3)c3ccccc3)nnc12.
What is the InChIKey of 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AJWGDDKBACLBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-32-18-10-17-29-24(31)21-15-8-9-16-22(21)30-25(29)27-28-26(30)33-23(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-9,11-16,23H,10,17-18H2,1H3.
What are the key properties of 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 456.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 31432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).