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

C24H22N4 — CID 6051001

IUPAC(5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22N4/c1-16-6-10-18(11-7-16)14-20-4-3-5-21-22(20)27-24-25-15-26-28(24)23(21)19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+
InChIKeyDVQNEWZGABVKSH-XSFVSMFZSA-N
MW366.47 g/mol
LogP5.29
Rot. Bonds2

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

(5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 6051001) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID6051001
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name(5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22N4/c1-16-6-10-18(11-7-16)14-20-4-3-5-21-22(20)27-24-25-15-26-28(24)23(21)19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+
InChIKeyDVQNEWZGABVKSH-XSFVSMFZSA-N
XLogP5.29
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline (CID 6051001) is (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline is Cc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(C)cc2)cc1.
What is the InChIKey of (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is DVQNEWZGABVKSH-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H22N4/c1-16-6-10-18(11-7-16)14-20-4-3-5-21-22(20)27-24-25-15-26-28(24)23(21)19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+.
What are the key properties of (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
(5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 366.47 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 6051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).