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

C20H18N4O2 — CID 3165066

IUPAC6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C20H18N4O2/c1-12-4-6-13(7-5-12)19-18-15(23-20-21-11-22-24(19)20)9-14(10-16(18)25)17-3-2-8-26-17/h2-8,11,14,19H,9-10H2,1H3,(H,21,22,23)
InChIKeyTYPMBCQLQGNZAL-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.60
Rot. Bonds2

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

6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3165066) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3165066
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C20H18N4O2/c1-12-4-6-13(7-5-12)19-18-15(23-20-21-11-22-24(19)20)9-14(10-16(18)25)17-3-2-8-26-17/h2-8,11,14,19H,9-10H2,1H3,(H,21,22,23)
InChIKeyTYPMBCQLQGNZAL-UHFFFAOYSA-N
XLogP3.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3165066) is 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is TYPMBCQLQGNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-12-4-6-13(7-5-12)19-18-15(23-20-21-11-22-24(19)20)9-14(10-16(18)25)17-3-2-8-26-17/h2-8,11,14,19H,9-10H2,1H3,(H,21,22,23).
What are the key properties of 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 346.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3165066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).