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

C22H20N4O2 — CID 135594207

IUPAC9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)c1
InChIInChI=1S/C22H20N4O2/c1-28-16-10-5-9-15(13-16)20-19-17(11-6-12-18(19)27)23-22-24-21(25-26(20)22)14-7-3-2-4-8-14/h2-5,7-10,13,20H,6,11-12H2,1H3,(H,23,24,25)
InChIKeyIQNITTNRZDTVPN-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.98
Rot. Bonds3

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

9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135594207) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135594207
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)c1
InChIInChI=1S/C22H20N4O2/c1-28-16-10-5-9-15(13-16)20-19-17(11-6-12-18(19)27)23-22-24-21(25-26(20)22)14-7-3-2-4-8-14/h2-5,7-10,13,20H,6,11-12H2,1H3,(H,23,24,25)
InChIKeyIQNITTNRZDTVPN-UHFFFAOYSA-N
XLogP3.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135847467
9-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768993
9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4061090
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
2-(3-methoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796186
9-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135692961
2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135678003
(9R)-2-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136857942
9-(3-nitrophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600758
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026
(9S)-2-ethylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611538
9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554035

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135594207) is 9-(3-methoxyphenyl)-2-phenyl-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-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IQNITTNRZDTVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-28-16-10-5-9-15(13-16)20-19-17(11-6-12-18(19)27)23-22-24-21(25-26(20)22)14-7-3-2-4-8-14/h2-5,7-10,13,20H,6,11-12H2,1H3,(H,23,24,25).
What are the key properties of 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 372.43 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135594207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).