2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H24ClN5O2S — CID 27080848

IUPAC2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(Cl)cc3)nc12
InChIInChI=1S/C22H24ClN5O2S/c1-25(14-16-8-10-17(23)11-9-16)15-27-22(31)28-19-7-4-3-6-18(19)20(29)26(21(28)24-27)12-5-13-30-2/h3-4,6-11H,5,12-15H2,1-2H3
InChIKeyZIYQACJJTJDGMA-UHFFFAOYSA-N
MW457.99 g/mol
LogP3.96
Rot. Bonds8

About 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 27080848) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID27080848
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(Cl)cc3)nc12
InChIInChI=1S/C22H24ClN5O2S/c1-25(14-16-8-10-17(23)11-9-16)15-27-22(31)28-19-7-4-3-6-18(19)20(29)26(21(28)24-27)12-5-13-30-2/h3-4,6-11H,5,12-15H2,1-2H3
InChIKeyZIYQACJJTJDGMA-UHFFFAOYSA-N
XLogP3.96
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[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

Related Compounds

4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17495328
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42999260
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94796715
4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42911325
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058615
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650872
methyl 2-[benzyl-[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]amino]acetate
CID 55986340
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
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
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 27080848) is 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZIYQACJJTJDGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-25(14-16-8-10-17(23)11-9-16)15-27-22(31)28-19-7-4-3-6-18(19)20(29)26(21(28)24-27)12-5-13-30-2/h3-4,6-11H,5,12-15H2,1-2H3.
What are the key properties of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 457.99 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 27080848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).