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

C22H18Cl2N4 — CID 2328834

IUPAC(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESClc1ccccc1/C=C1/CCCC2=C1Nc1ncnn1[C@H]2c1ccccc1Cl
InChIInChI=1S/C22H18Cl2N4/c23-18-10-3-1-6-14(18)12-15-7-5-9-17-20(15)27-22-25-13-26-28(22)21(17)16-8-2-4-11-19(16)24/h1-4,6,8,10-13,21H,5,7,9H2,(H,25,26,27)/b15-12-/t21-/m0/s1
InChIKeyCQVVXEGDIXUDOK-MQGIHEMASA-N
MW409.32 g/mol
LogP6.12
Rot. Bonds2

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

(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 2328834) has the molecular formula C22H18Cl2N4 and a molecular weight of 409.32 g/mol. Its IUPAC name is (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID2328834
Molecular FormulaC22H18Cl2N4
Molecular Weight409.32 g/mol
Exact Mass408.09
IUPAC Name(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESClc1ccccc1/C=C1/CCCC2=C1Nc1ncnn1[C@H]2c1ccccc1Cl
InChIInChI=1S/C22H18Cl2N4/c23-18-10-3-1-6-14(18)12-15-7-5-9-17-20(15)27-22-25-13-26-28(22)21(17)16-8-2-4-11-19(16)24/h1-4,6,8,10-13,21H,5,7,9H2,(H,25,26,27)/b15-12-/t21-/m0/s1
InChIKeyCQVVXEGDIXUDOK-MQGIHEMASA-N
XLogP6.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 4652782
(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 745433
(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 135726778
(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 2257302
(7R)-7-(2-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137119585
(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787603
4-chloro-11-(2-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 5131490
(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
(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 716880
(6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676481
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
2-(2-chlorophenyl)-4-methyl-6-phenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,9,11-tetraene
CID 137250210

Frequently Asked Questions

What is the IUPAC name of (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (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) is (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is Clc1ccccc1/C=C1/CCCC2=C1Nc1ncnn1[C@H]2c1ccccc1Cl.
What is the InChIKey of (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is CQVVXEGDIXUDOK-MQGIHEMASA-N. The full InChI is InChI=1S/C22H18Cl2N4/c23-18-10-3-1-6-14(18)12-15-7-5-9-17-20(15)27-22-25-13-26-28(22)21(17)16-8-2-4-11-19(16)24/h1-4,6,8,10-13,21H,5,7,9H2,(H,25,26,27)/b15-12-/t21-/m0/s1.
What are the key properties of (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
(5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 409.32 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9R)-9-(2-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 2328834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).