2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H21N5OS — CID 87024043

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CC4CCC3C4)nc12
InChIInChI=1S/C19H21N5OS/c1-2-9-22-17(25)15-5-3-4-6-16(15)24-18(22)20-23(19(24)26)12-21-11-13-7-8-14(21)10-13/h2-6,13-14H,1,7-12H2
InChIKeyMIDMIKWGHCFTLY-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.81
Rot. Bonds4

About 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 87024043) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID87024043
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CC4CCC3C4)nc12
InChIInChI=1S/C19H21N5OS/c1-2-9-22-17(25)15-5-3-4-6-16(15)24-18(22)20-23(19(24)26)12-21-11-13-7-8-14(21)10-13/h2-6,13-14H,1,7-12H2
InChIKeyMIDMIKWGHCFTLY-UHFFFAOYSA-N
XLogP2.81
TPSA47.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18274868
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24563785
1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3876423
N-(1-cyclopropylethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 51215040
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-(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-[[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-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42911325
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2705448
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 87024043) is 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CC4CCC3C4)nc12.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MIDMIKWGHCFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-2-9-22-17(25)15-5-3-4-6-16(15)24-18(22)20-23(19(24)26)12-21-11-13-7-8-14(21)10-13/h2-6,13-14H,1,7-12H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 367.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 87024043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).