3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene

C22H9Cl7N6O3 — CID 146356381

IUPAC3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2N5O.C6Cl5NO2/c17-10-5-6-14(12(18)7-10)23-15(24)11-3-1-2-4-13(11)21-16(23)22-9-19-8-20-22;7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/h1-9H;
InChIKeyGLJFJRJPLIJORQ-UHFFFAOYSA-N
MW653.52 g/mol
LogP8.14
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene

3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene (PubChem CID 146356381) has the molecular formula C22H9Cl7N6O3 and a molecular weight of 653.52 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene
PubChem CID146356381
Molecular FormulaC22H9Cl7N6O3
Molecular Weight653.52 g/mol
Exact Mass649.86
IUPAC Name3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2N5O.C6Cl5NO2/c17-10-5-6-14(12(18)7-10)23-15(24)11-3-1-2-4-13(11)21-16(23)22-9-19-8-20-22;7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/h1-9H;
InChIKeyGLJFJRJPLIJORQ-UHFFFAOYSA-N
XLogP8.14
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.52
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene (CID 146356381) is 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene is O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene?
The InChIKey is GLJFJRJPLIJORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N5O.C6Cl5NO2/c17-10-5-6-14(12(18)7-10)23-15(24)11-3-1-2-4-13(11)21-16(23)22-9-19-8-20-22;7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/h1-9H;.
What are the key properties of 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene?
3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene has a molecular weight of 653.52 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one;1,2,3,4,5-pentachloro-6-nitrobenzene is sourced from PubChem (CID 146356381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).