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

C21H20N4O2 — CID 135798765

IUPAC9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(-c2nc3n(n2)C(c2ccc(C)o2)C2=C(CCCC2=O)N3)c1
InChIInChI=1S/C21H20N4O2/c1-12-5-3-6-14(11-12)20-23-21-22-15-7-4-8-16(26)18(15)19(25(21)24-20)17-10-9-13(2)27-17/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H,22,23,24)
InChIKeyYUHQKKNIKAEOBG-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.18
Rot. Bonds2

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

9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135798765) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135798765
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(-c2nc3n(n2)C(c2ccc(C)o2)C2=C(CCCC2=O)N3)c1
InChIInChI=1S/C21H20N4O2/c1-12-5-3-6-14(11-12)20-23-21-22-15-7-4-8-16(26)18(15)19(25(21)24-20)17-10-9-13(2)27-17/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H,22,23,24)
InChIKeyYUHQKKNIKAEOBG-UHFFFAOYSA-N
XLogP4.18
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769155
2-(4-hydroxyphenyl)-9-(5-methylfuran-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135549020
9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768844
(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753702
9-(2,5-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685881
2-(4-hydroxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685906
9-(4-ethoxy-3-methoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551326
2-(3-hydroxypropyl)-9-(5-methylfuran-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135748697
2-(4-ethoxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799795
6,6-dimethyl-9-(5-methylfuran-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581087
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765806
(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753738

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135798765) is 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc(-c2nc3n(n2)C(c2ccc(C)o2)C2=C(CCCC2=O)N3)c1.
What is the InChIKey of 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YUHQKKNIKAEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-12-5-3-6-14(11-12)20-23-21-22-15-7-4-8-16(26)18(15)19(25(21)24-20)17-10-9-13(2)27-17/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 360.42 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135798765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).