1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H18N4OS — CID 16508337

IUPAC1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SC(C)c3ccccc3)nnc12
InChIInChI=1S/C20H18N4OS/c1-3-13-23-18(25)16-11-7-8-12-17(16)24-19(23)21-22-20(24)26-14(2)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3
InChIKeyFKYLFBWJRNKAIB-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.08
Rot. Bonds5

About 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16508337) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16508337
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SC(C)c3ccccc3)nnc12
InChIInChI=1S/C20H18N4OS/c1-3-13-23-18(25)16-11-7-8-12-17(16)24-19(23)21-22-20(24)26-14(2)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3
InChIKeyFKYLFBWJRNKAIB-UHFFFAOYSA-N
XLogP4.08
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2482921
1-(2-propan-2-yloxyethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84602469
N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46617787
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
1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7225066
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
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
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
N-(4-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 4814122
5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
CID 112775926

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16508337) is 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SC(C)c3ccccc3)nnc12.
What is the InChIKey of 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FKYLFBWJRNKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-3-13-23-18(25)16-11-7-8-12-17(16)24-19(23)21-22-20(24)26-14(2)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3.
What are the key properties of 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 362.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).