[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

C29H24N6O2 — CID 142675896

IUPAC[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCCc1cccc(-n2nc3c(n/c2=N\C#N)C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C29H24N6O2/c1-2-20-14-9-15-23(16-20)35-29(31-19-30)32-25-24(17-21-10-5-3-6-11-21)27(36)34(28(37)26(25)33-35)18-22-12-7-4-8-13-22/h3-16,24H,2,17-18H2,1H3/b31-29+
InChIKeyRNJHSDVIQXQBGT-OWWNRXNESA-N
MW488.55 g/mol
LogP3.72
Rot. Bonds6

About [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (PubChem CID 142675896) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.

Molecular Properties

Compound Name[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
PubChem CID142675896
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC Name[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCCc1cccc(-n2nc3c(n/c2=N\C#N)C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C29H24N6O2/c1-2-20-14-9-15-23(16-20)35-29(31-19-30)32-25-24(17-21-10-5-3-6-11-21)27(36)34(28(37)26(25)33-35)18-22-12-7-4-8-13-22/h3-16,24H,2,17-18H2,1H3/b31-29+
InChIKeyRNJHSDVIQXQBGT-OWWNRXNESA-N
XLogP3.72
TPSA104.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.72
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'}

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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-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
5-benzyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,3-diazinane-2,4,6-trione
CID 144582870
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136
4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3-ethylphenyl)-4H-imidazol-5-one
CID 46338943
1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
CID 18940592
1,3-dibenzyl-5-(naphthalen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 118546703
1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-3H-indol-2-one
CID 139259299
3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
CID 102435409
(3S)-3-benzyl-1-phenyl-3H-indol-2-one
CID 26367892
2-(3-ethylphenyl)-3-phenylindazole
CID 169225849

Frequently Asked Questions

What is the IUPAC name of [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The IUPAC name of [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (CID 142675896) is [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.
What is the SMILES notation for [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The canonical SMILES for [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is CCc1cccc(-n2nc3c(n/c2=N\C#N)C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C3=O)c1.
What is the InChIKey of [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The InChIKey is RNJHSDVIQXQBGT-OWWNRXNESA-N. The full InChI is InChI=1S/C29H24N6O2/c1-2-20-14-9-15-23(16-20)35-29(31-19-30)32-25-24(17-21-10-5-3-6-11-21)27(36)34(28(37)26(25)33-35)18-22-12-7-4-8-13-22/h3-16,24H,2,17-18H2,1H3/b31-29+.
What are the key properties of [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide has a molecular weight of 488.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is sourced from PubChem (CID 142675896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).