(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline

C22H20N4 — CID 745433

IUPAC(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESC(=C1\CCCC2=C1Nc1ncnn1[C@@H]2c1ccccc1)\c1ccccc1
InChIInChI=1S/C22H20N4/c1-3-8-16(9-4-1)14-18-12-7-13-19-20(18)25-22-23-15-24-26(22)21(19)17-10-5-2-6-11-17/h1-6,8-11,14-15,21H,7,12-13H2,(H,23,24,25)/b18-14+/t21-/m1/s1
InChIKeySAYZCJZXFRGCCR-IYYMRFBLSA-N
MW340.43 g/mol
LogP4.81
Rot. Bonds2

About (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline

(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 745433) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID745433
Molecular FormulaC22H20N4
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Name(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESC(=C1\CCCC2=C1Nc1ncnn1[C@@H]2c1ccccc1)\c1ccccc1
InChIInChI=1S/C22H20N4/c1-3-8-16(9-4-1)14-18-12-7-13-19-20(18)25-22-23-15-24-26(22)21(19)17-10-5-2-6-11-17/h1-6,8-11,14-15,21H,7,12-13H2,(H,23,24,25)/b18-14+/t21-/m1/s1
InChIKeySAYZCJZXFRGCCR-IYYMRFBLSA-N
XLogP4.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (CID 745433) is (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is C(=C1\CCCC2=C1Nc1ncnn1[C@@H]2c1ccccc1)\c1ccccc1.
What is the InChIKey of (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is SAYZCJZXFRGCCR-IYYMRFBLSA-N. The full InChI is InChI=1S/C22H20N4/c1-3-8-16(9-4-1)14-18-12-7-13-19-20(18)25-22-23-15-24-26(22)21(19)17-10-5-2-6-11-17/h1-6,8-11,14-15,21H,7,12-13H2,(H,23,24,25)/b18-14+/t21-/m1/s1.
What are the key properties of (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 340.43 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 745433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).