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

C22H24ClN5OS — CID 17495328

IUPAC4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3Cl)nc12
InChIInChI=1S/C22H24ClN5OS/c1-3-4-13-26-20(29)17-10-6-8-12-19(17)28-21(26)24-27(22(28)30)15-25(2)14-16-9-5-7-11-18(16)23/h5-12H,3-4,13-15H2,1-2H3
InChIKeyVFWGDZCDMQXCAY-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.72
Rot. Bonds7

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

4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 17495328) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID17495328
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3Cl)nc12
InChIInChI=1S/C22H24ClN5OS/c1-3-4-13-26-20(29)17-10-6-8-12-19(17)28-21(26)24-27(22(28)30)15-25(2)14-16-9-5-7-11-18(16)23/h5-12H,3-4,13-15H2,1-2H3
InChIKeyVFWGDZCDMQXCAY-UHFFFAOYSA-N
XLogP4.72
TPSA47.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27080848
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
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
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
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
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
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
1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2090922
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058615
2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42933844
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17461923
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 17495328) is 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3Cl)nc12.
What is the InChIKey of 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VFWGDZCDMQXCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-3-4-13-26-20(29)17-10-6-8-12-19(17)28-21(26)24-27(22(28)30)15-25(2)14-16-9-5-7-11-18(16)23/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 441.99 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 17495328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).