[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate

C22H18BrClN6O3 — CID 23963497

IUPAC[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate
SMILESCC(C)(C)c1nn2cnnc2n(N=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H18BrClN6O3/c1-22(2,3)18-19(31)30(21-27-25-12-29(21)28-18)26-11-14-10-15(23)6-9-17(14)33-20(32)13-4-7-16(24)8-5-13/h4-12H,1-3H3
InChIKeyRVZBDTRAHJDNKU-UHFFFAOYSA-N
MW529.78 g/mol
LogP4.10
Rot. Bonds4

About [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate (PubChem CID 23963497) has the molecular formula C22H18BrClN6O3 and a molecular weight of 529.78 g/mol. Its IUPAC name is [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate
PubChem CID23963497
Molecular FormulaC22H18BrClN6O3
Molecular Weight529.78 g/mol
Exact Mass528.03
IUPAC Name[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate
SMILESCC(C)(C)c1nn2cnnc2n(N=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H18BrClN6O3/c1-22(2,3)18-19(31)30(21-27-25-12-29(21)28-18)26-11-14-10-15(23)6-9-17(14)33-20(32)13-4-7-16(24)8-5-13/h4-12H,1-3H3
InChIKeyRVZBDTRAHJDNKU-UHFFFAOYSA-N
XLogP4.10
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126148597
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 5419729
6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 5455604
[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143591
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 3623110
6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135631931
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate (CID 23963497) is [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate is CC(C)(C)c1nn2cnnc2n(N=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1=O.
What is the InChIKey of [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate?
The InChIKey is RVZBDTRAHJDNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN6O3/c1-22(2,3)18-19(31)30(21-27-25-12-29(21)28-18)26-11-14-10-15(23)6-9-17(14)33-20(32)13-4-7-16(24)8-5-13/h4-12H,1-3H3.
What are the key properties of [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate has a molecular weight of 529.78 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 23963497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).