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

C25H26N4O4S — CID 135881974

IUPAC(9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIInChI=1S/C25H26N4O4S/c1-31-19-13-21(33-3)20(32-2)12-16(19)23-22-17(10-7-11-18(22)30)26-24-27-25(28-29(23)24)34-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,23H,7,10-11,14H2,1-3H3,(H,26,27,28)/t23-/m0/s1
InChIKeyUVKNGJFYEPCNQC-QHCPKHFHSA-N
MW478.57 g/mol
LogP4.62
Rot. Bonds7

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

(9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135881974) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135881974
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIInChI=1S/C25H26N4O4S/c1-31-19-13-21(33-3)20(32-2)12-16(19)23-22-17(10-7-11-18(22)30)26-24-27-25(28-29(23)24)34-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,23H,7,10-11,14H2,1-3H3,(H,26,27,28)/t23-/m0/s1
InChIKeyUVKNGJFYEPCNQC-QHCPKHFHSA-N
XLogP4.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(9R)-2-benzylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674569
(9S)-2-benzylsulfanyl-9-(3-bromo-4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761608
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026
2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3450578
9-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135572838
(9R)-2-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
2-benzylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859486
(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
(9S)-9-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833750
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739

Frequently Asked Questions

What is the IUPAC name of (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135881974) is (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC.
What is the InChIKey of (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UVKNGJFYEPCNQC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-31-19-13-21(33-3)20(32-2)12-16(19)23-22-17(10-7-11-18(22)30)26-24-27-25(28-29(23)24)34-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,23H,7,10-11,14H2,1-3H3,(H,26,27,28)/t23-/m0/s1.
What are the key properties of (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 478.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-benzylsulfanyl-9-(2,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135881974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).