(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H26N4O4S — CID 136821206

IUPAC(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1OC
InChIInChI=1S/C21H26N4O4S/c1-21(2)9-12-17(13(26)10-21)18(25-19(22-12)23-20(24-25)30-6)11-7-15(28-4)16(29-5)8-14(11)27-3/h7-8,18H,9-10H2,1-6H3,(H,22,23,24)/t18-/m0/s1
InChIKeyIHIDKDCLVFGBTP-SFHVURJKSA-N
MW430.53 g/mol
LogP3.68
Rot. Bonds5

About (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136821206) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136821206
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1OC
InChIInChI=1S/C21H26N4O4S/c1-21(2)9-12-17(13(26)10-21)18(25-19(22-12)23-20(24-25)30-6)11-7-15(28-4)16(29-5)8-14(11)27-3/h7-8,18H,9-10H2,1-6H3,(H,22,23,24)/t18-/m0/s1
InChIKeyIHIDKDCLVFGBTP-SFHVURJKSA-N
XLogP3.68
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(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-(2,3-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690483
6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798819
9-(2-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891190
(9S)-9-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690488
(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136695883
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4887658
(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
(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806961
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407

Frequently Asked Questions

What is the IUPAC name of (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136821206) is (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1OC.
What is the InChIKey of (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IHIDKDCLVFGBTP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-21(2)9-12-17(13(26)10-21)18(25-19(22-12)23-20(24-25)30-6)11-7-15(28-4)16(29-5)8-14(11)27-3/h7-8,18H,9-10H2,1-6H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 430.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136821206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).