2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H24N4O3S — CID 666858

IUPAC2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-30-19-12-11-16(13-20(19)31-2)22-21-17(9-6-10-18(21)29)25-23-26-24(27-28(22)23)32-14-15-7-4-3-5-8-15/h3-5,7-8,11-13,22H,6,9-10,14H2,1-2H3,(H,25,26,27)
InChIKeyXFZJHZNMYAZSAP-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.61
Rot. Bonds6

About 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 666858) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID666858
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-30-19-12-11-16(13-20(19)31-2)22-21-17(9-6-10-18(21)29)25-23-26-24(27-28(22)23)32-14-15-7-4-3-5-8-15/h3-5,7-8,11-13,22H,6,9-10,14H2,1-2H3,(H,25,26,27)
InChIKeyXFZJHZNMYAZSAP-UHFFFAOYSA-N
XLogP4.61
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 666858) is 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XFZJHZNMYAZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-30-19-12-11-16(13-20(19)31-2)22-21-17(9-6-10-18(21)29)25-23-26-24(27-28(22)23)32-14-15-7-4-3-5-8-15/h3-5,7-8,11-13,22H,6,9-10,14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 448.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 666858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).