1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H22N4O3S — CID 7981473

IUPAC1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCSc1nnc2n(Cc3ccccc3OC)c(=O)c3ccccc3n12
InChIInChI=1S/C21H22N4O3S/c1-3-28-12-13-29-21-23-22-20-24(14-15-8-4-7-11-18(15)27-2)19(26)16-9-5-6-10-17(16)25(20)21/h4-11H,3,12-14H2,1-2H3
InChIKeyCPVVBFHLVFJALB-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.23
Rot. Bonds8

About 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7981473) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID7981473
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCSc1nnc2n(Cc3ccccc3OC)c(=O)c3ccccc3n12
InChIInChI=1S/C21H22N4O3S/c1-3-28-12-13-29-21-23-22-20-24(14-15-8-4-7-11-18(15)27-2)19(26)16-9-5-6-10-17(16)25(20)21/h4-11H,3,12-14H2,1-2H3
InChIKeyCPVVBFHLVFJALB-UHFFFAOYSA-N
XLogP3.23
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2591690
4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591729
4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112786174
4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42968416
4-[(2-methoxyphenyl)methyl]-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35795612
1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591560
1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25354734
12-butylsulfanyl-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770780
1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112784987
N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 46658597
4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
1-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18197069

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7981473) is 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCSc1nnc2n(Cc3ccccc3OC)c(=O)c3ccccc3n12.
What is the InChIKey of 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CPVVBFHLVFJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-12-13-29-21-23-22-20-24(14-15-8-4-7-11-18(15)27-2)19(26)16-9-5-6-10-17(16)25(20)21/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 410.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7981473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).