2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H32N4O3S — CID 135693959

IUPAC2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCSc1nc2n(n1)C(c1ccc(OC)c(OCC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H32N4O3S/c1-6-8-11-32-23-26-22-25-16-13-24(3,4)14-17(29)20(16)21(28(22)27-23)15-9-10-18(30-5)19(12-15)31-7-2/h9-10,12,21H,6-8,11,13-14H2,1-5H3,(H,25,26,27)
InChIKeyQQQLQCWOWSAOQK-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.24
Rot. Bonds8

About 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693959) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135693959
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCSc1nc2n(n1)C(c1ccc(OC)c(OCC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H32N4O3S/c1-6-8-11-32-23-26-22-25-16-13-24(3,4)14-17(29)20(16)21(28(22)27-23)15-9-10-18(30-5)19(12-15)31-7-2/h9-10,12,21H,6-8,11,13-14H2,1-5H3,(H,25,26,27)
InChIKeyQQQLQCWOWSAOQK-UHFFFAOYSA-N
XLogP5.24
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135694005
9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696152
9-(3,4-diethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696110
9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806762
(9S)-9-(4-ethoxy-3-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807041
(9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806826
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600
(9S)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611618
9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806697
(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674566
2-ethylsulfanyl-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160671
9-(4-fluorophenyl)-6,6-dimethyl-2-pentylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573023

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135693959) is 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2n(n1)C(c1ccc(OC)c(OCC)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QQQLQCWOWSAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-6-8-11-32-23-26-22-25-16-13-24(3,4)14-17(29)20(16)21(28(22)27-23)15-9-10-18(30-5)19(12-15)31-7-2/h9-10,12,21H,6-8,11,13-14H2,1-5H3,(H,25,26,27).
What are the key properties of 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 456.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).