2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H24N6OS — CID 18274868

IUPAC2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(CC)CC3)nc12
InChIInChI=1S/C19H24N6OS/c1-3-9-23-17(26)15-7-5-6-8-16(15)25-18(23)20-24(19(25)27)14-22-12-10-21(4-2)11-13-22/h3,5-8H,1,4,9-14H2,2H3
InChIKeyUAPDEQADJLJAHW-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.96
Rot. Bonds5

About 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18274868) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18274868
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(CC)CC3)nc12
InChIInChI=1S/C19H24N6OS/c1-3-9-23-17(26)15-7-5-6-8-16(15)25-18(23)20-24(19(25)27)14-22-12-10-21(4-2)11-13-22/h3,5-8H,1,4,9-14H2,2H3
InChIKeyUAPDEQADJLJAHW-UHFFFAOYSA-N
XLogP1.96
TPSA50.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(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
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
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-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55573050
4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42945331
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
4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55627021
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
4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24563785
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 134018699
4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17495328

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18274868) is 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(CC)CC3)nc12.
What is the InChIKey of 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UAPDEQADJLJAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-3-9-23-17(26)15-7-5-6-8-16(15)25-18(23)20-24(19(25)27)14-22-12-10-21(4-2)11-13-22/h3,5-8H,1,4,9-14H2,2H3.
What are the key properties of 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 384.51 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18274868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).