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

C22H20N4 — CID 135726778

IUPAC(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESC(=C1CCCC2=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)/t21-/m1/s1
InChIKeySAYZCJZXFRGCCR-OAQYLSRUSA-N
MW340.43 g/mol
LogP4.81
Rot. Bonds2

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

(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 135726778) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID135726778
Molecular FormulaC22H20N4
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Name(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESC(=C1CCCC2=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)/t21-/m1/s1
InChIKeySAYZCJZXFRGCCR-OAQYLSRUSA-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

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

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Related Compounds

(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 745433
(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 716880
9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 4652782
(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 2328834
8-phenyl-2,4,6,7-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),3,5-triene
CID 137175974
(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135726710
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(4R,8Z)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazolin-2-one
CID 2049954
(11R)-11-(4-chlorophenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 800663
[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 2327718
6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136675382
4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3842415

Frequently Asked Questions

What is the IUPAC name of (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (CID 135726778) is (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 (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is C(=C1CCCC2=C1Nc1ncnn1[C@@H]2c1ccccc1)c1ccccc1.
What is the InChIKey of (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is SAYZCJZXFRGCCR-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
(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 (9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 135726778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).