(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H28N4O2S — CID 135689662

IUPAC(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1
InChIInChI=1S/C22H28N4O2S/c1-5-11-28-15-9-7-14(8-10-15)19-18-16(12-22(3,4)13-17(18)27)23-20-24-21(29-6-2)25-26(19)20/h7-10,19H,5-6,11-13H2,1-4H3,(H,23,24,25)/t19-/m1/s1
InChIKeyJLRTZEMURYMOMX-LJQANCHMSA-N
MW412.56 g/mol
LogP4.84
Rot. Bonds6

About (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135689662) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135689662
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1
InChIInChI=1S/C22H28N4O2S/c1-5-11-28-15-9-7-14(8-10-15)19-18-16(12-22(3,4)13-17(18)27)23-20-24-21(29-6-2)25-26(19)20/h7-10,19H,5-6,11-13H2,1-4H3,(H,23,24,25)/t19-/m1/s1
InChIKeyJLRTZEMURYMOMX-LJQANCHMSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-9-(4-ethylphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772329
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-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696245
9-[4-[(4-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135806977
(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135701517
9-(4-propoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807074
(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
6,6-dimethyl-9-phenyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553718
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135952057
(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

Frequently Asked Questions

What is the IUPAC name of (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135689662) is (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1.
What is the InChIKey of (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JLRTZEMURYMOMX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-5-11-28-15-9-7-14(8-10-15)19-18-16(12-22(3,4)13-17(18)27)23-20-24-21(29-6-2)25-26(19)20/h7-10,19H,5-6,11-13H2,1-4H3,(H,23,24,25)/t19-/m1/s1.
What are the key properties of (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 412.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135689662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).