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

C23H25N5OS — CID 24650872

IUPAC2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)C3CCc4ccccc43)nc12
InChIInChI=1S/C23H25N5OS/c1-3-14-26-21(29)18-10-6-7-11-20(18)28-22(26)24-27(23(28)30)15-25(2)19-13-12-16-8-4-5-9-17(16)19/h4-11,19H,3,12-15H2,1-2H3
InChIKeyISJHNKQPBGNYDS-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 24650872) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24650872
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)C3CCc4ccccc43)nc12
InChIInChI=1S/C23H25N5OS/c1-3-14-26-21(29)18-10-6-7-11-20(18)28-22(26)24-27(23(28)30)15-25(2)19-13-12-16-8-4-5-9-17(16)19/h4-11,19H,3,12-15H2,1-2H3
InChIKeyISJHNKQPBGNYDS-UHFFFAOYSA-N
XLogP4.17
TPSA47.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.17
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-[[[(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-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650852
4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17495328
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
CID 36503075
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
4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24563785
2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 52503651
5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 24650823
3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 30598182
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 24650772
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27080848

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)C3CCc4ccccc43)nc12.
What is the InChIKey of 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?
The InChIKey is ISJHNKQPBGNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-14-26-21(29)18-10-6-7-11-20(18)28-22(26)24-27(23(28)30)15-25(2)19-13-12-16-8-4-5-9-17(16)19/h4-11,19H,3,12-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 419.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24650872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).