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

C25H26N4O5 — CID 3245453

IUPAC9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1
InChIInChI=1S/C25H26N4O5/c1-31-16-8-5-7-14(11-16)22-21-17(9-6-10-18(21)30)26-25-27-24(28-29(22)25)15-12-19(32-2)23(34-4)20(13-15)33-3/h5,7-8,11-13,22H,6,9-10H2,1-4H3,(H,26,27,28)
InChIKeyQVYWQOVTPSJZLG-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.00
Rot. Bonds6

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

9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3245453) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3245453
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1
InChIInChI=1S/C25H26N4O5/c1-31-16-8-5-7-14(11-16)22-21-17(9-6-10-18(21)30)26-25-27-24(28-29(22)25)15-12-19(32-2)23(34-4)20(13-15)33-3/h5,7-8,11-13,22H,6,9-10H2,1-4H3,(H,26,27,28)
InChIKeyQVYWQOVTPSJZLG-UHFFFAOYSA-N
XLogP4.00
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3245453) is 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QVYWQOVTPSJZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-31-16-8-5-7-14(11-16)22-21-17(9-6-10-18(21)30)26-25-27-24(28-29(22)25)15-12-19(32-2)23(34-4)20(13-15)33-3/h5,7-8,11-13,22H,6,9-10H2,1-4H3,(H,26,27,28).
What are the key properties of 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 462.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3245453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).