4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H24N6OS — CID 24563785

IUPAC4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCC3c3cccnc3)nc12
InChIInChI=1S/C22H24N6OS/c1-2-12-26-20(29)17-8-3-4-9-19(17)28-21(26)24-27(22(28)30)15-25-13-6-10-18(25)16-7-5-11-23-14-16/h3-5,7-9,11,14,18H,2,6,10,12-13,15H2,1H3
InChIKeyQNIKCQSXWWSSNU-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.78
Rot. Bonds5

About 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24563785) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24563785
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCC3c3cccnc3)nc12
InChIInChI=1S/C22H24N6OS/c1-2-12-26-20(29)17-8-3-4-9-19(17)28-21(26)24-27(22(28)30)15-25-13-6-10-18(25)16-7-5-11-23-14-16/h3-5,7-9,11,14,18H,2,6,10,12-13,15H2,1H3
InChIKeyQNIKCQSXWWSSNU-UHFFFAOYSA-N
XLogP3.78
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 24563715
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563755
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
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55573050
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-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55627021
2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 51644910
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18274868
5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 24563808
4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 24563721

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24563785) is 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCC3c3cccnc3)nc12.
What is the InChIKey of 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QNIKCQSXWWSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-2-12-26-20(29)17-8-3-4-9-19(17)28-21(26)24-27(22(28)30)15-25-13-6-10-18(25)16-7-5-11-23-14-16/h3-5,7-9,11,14,18H,2,6,10,12-13,15H2,1H3.
What are the key properties of 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 420.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24563785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).