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

C21H16N6O2 — CID 142675902

IUPAC(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide
SMILESCN1C(=O)c2nn(-c3ccccc3)/c(=N/C#N)nc2C(Cc2ccccc2)C1=O
InChIInChI=1S/C21H16N6O2/c1-26-19(28)16(12-14-8-4-2-5-9-14)17-18(20(26)29)25-27(21(24-17)23-13-22)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/b23-21+
InChIKeyMWOWQZRTBBCQLJ-XTQSDGFTSA-N
MW384.40 g/mol
LogP1.59
Rot. Bonds3

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

(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide (PubChem CID 142675902) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide.

Molecular Properties

Compound Name(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide
PubChem CID142675902
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide
SMILESCN1C(=O)c2nn(-c3ccccc3)/c(=N/C#N)nc2C(Cc2ccccc2)C1=O
InChIInChI=1S/C21H16N6O2/c1-26-19(28)16(12-14-8-4-2-5-9-14)17-18(20(26)29)25-27(21(24-17)23-13-22)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/b23-21+
InChIKeyMWOWQZRTBBCQLJ-XTQSDGFTSA-N
XLogP1.59
TPSA104.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.59
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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Launch Full Analysis

Related Compounds

[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
[5,7-dibenzyl-2-(3-ethylphenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
CID 142675896
[5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
CID 142675919
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
(3S)-3-benzyl-1-phenyl-3H-indol-2-one
CID 26367892
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
CID 139584922
5-benzyl-1-methyl-3-phenylimidazolidine-2,4-dione
CID 12790757
3-benzyl-1-methyl-5-(trifluoromethyl)-3H-indol-2-one
CID 102325825
3-benzyl-5-chloro-1-methyl-3H-indol-2-one
CID 11043888

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide?
The IUPAC name of (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide (CID 142675902) is (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide.
What is the SMILES notation for (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide?
The canonical SMILES for (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide is CN1C(=O)c2nn(-c3ccccc3)/c(=N/C#N)nc2C(Cc2ccccc2)C1=O.
What is the InChIKey of (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide?
The InChIKey is MWOWQZRTBBCQLJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H16N6O2/c1-26-19(28)16(12-14-8-4-2-5-9-14)17-18(20(26)29)25-27(21(24-17)23-13-22)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/b23-21+.
What are the key properties of (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide?
(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide has a molecular weight of 384.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide is sourced from PubChem (CID 142675902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).