(5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline

C22H14Cl4N4 — CID 6250457

IUPAC(5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESClc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C22H14Cl4N4/c23-14-5-4-12(18(25)9-14)8-13-2-1-3-17-20(13)29-22-27-11-28-30(22)21(17)16-7-6-15(24)10-19(16)26/h4-11H,1-3H2/b13-8+
InChIKeyDOBKIZXJSOUZOK-MDWZMJQESA-N
MW476.19 g/mol
LogP7.28
Rot. Bonds2

About (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline

(5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 6250457) has the molecular formula C22H14Cl4N4 and a molecular weight of 476.19 g/mol. Its IUPAC name is (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID6250457
Molecular FormulaC22H14Cl4N4
Molecular Weight476.19 g/mol
Exact Mass474.00
IUPAC Name(5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESClc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C22H14Cl4N4/c23-14-5-4-12(18(25)9-14)8-13-2-1-3-17-20(13)29-22-27-11-28-30(22)21(17)16-7-6-15(24)10-19(16)26/h4-11H,1-3H2/b13-8+
InChIKeyDOBKIZXJSOUZOK-MDWZMJQESA-N
XLogP7.28
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.19
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline (CID 6250457) is (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline is Clc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is DOBKIZXJSOUZOK-MDWZMJQESA-N. The full InChI is InChI=1S/C22H14Cl4N4/c23-14-5-4-12(18(25)9-14)8-13-2-1-3-17-20(13)29-22-27-11-28-30(22)21(17)16-7-6-15(24)10-19(16)26/h4-11H,1-3H2/b13-8+.
What are the key properties of (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
(5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 476.19 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-(2,4-dichlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 6250457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).