[5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

C22H17BrN6O2 — CID 142675926

IUPAC[5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCc1cccc(Br)c1-n1nc2c(n/c1=N\C#N)C(Cc1ccccc1)C(=O)N(C)C2=O
InChIInChI=1S/C22H17BrN6O2/c1-13-7-6-10-16(23)19(13)29-22(25-12-24)26-17-15(11-14-8-4-3-5-9-14)20(30)28(2)21(31)18(17)27-29/h3-10,15H,11H2,1-2H3/b25-22+
InChIKeyCTHKWYXQSTVHBQ-YYDJUVGSSA-N
MW477.32 g/mol
LogP2.66
Rot. Bonds3

About [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

[5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (PubChem CID 142675926) has the molecular formula C22H17BrN6O2 and a molecular weight of 477.32 g/mol. Its IUPAC name is [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.

Molecular Properties

Compound Name[5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
PubChem CID142675926
Molecular FormulaC22H17BrN6O2
Molecular Weight477.32 g/mol
Exact Mass476.06
IUPAC Name[5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCc1cccc(Br)c1-n1nc2c(n/c1=N\C#N)C(Cc1ccccc1)C(=O)N(C)C2=O
InChIInChI=1S/C22H17BrN6O2/c1-13-7-6-10-16(23)19(13)29-22(25-12-24)26-17-15(11-14-8-4-3-5-9-14)20(30)28(2)21(31)18(17)27-29/h3-10,15H,11H2,1-2H3/b25-22+
InChIKeyCTHKWYXQSTVHBQ-YYDJUVGSSA-N
XLogP2.66
TPSA104.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide with MolForge

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Related Compounds

(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide
CID 142675902
[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
CID 142675949
[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
CID 142675896
2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile
CID 102571164
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
CID 139584922
3-benzyl-1-methyl-5-(trifluoromethyl)-3H-indol-2-one
CID 102325825
3-benzyl-5-chloro-1-methyl-3H-indol-2-one
CID 11043888
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
1,3-dimethyl-5-(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
CID 12954845

Frequently Asked Questions

What is the IUPAC name of [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The IUPAC name of [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (CID 142675926) is [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.
What is the SMILES notation for [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The canonical SMILES for [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is Cc1cccc(Br)c1-n1nc2c(n/c1=N\C#N)C(Cc1ccccc1)C(=O)N(C)C2=O.
What is the InChIKey of [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The InChIKey is CTHKWYXQSTVHBQ-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H17BrN6O2/c1-13-7-6-10-16(23)19(13)29-22(25-12-24)26-17-15(11-14-8-4-3-5-9-14)20(30)28(2)21(31)18(17)27-29/h3-10,15H,11H2,1-2H3/b25-22+.
What are the key properties of [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
[5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide has a molecular weight of 477.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-2-(2-bromo-6-methylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is sourced from PubChem (CID 142675926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).