6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen

C34H30N10O2 — CID 161264078

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1noc(C)c1-c1cc(Nc2ccccc2)c2nncn2c1.[H]/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H15N5O.C17H4.HN5O.5H2/c1-11-16(12(2)23-21-11)13-8-15(17-20-18-10-22(17)9-13)19-14-6-4-3-5-7-14;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3-4-5-6;;;;;/h3-10,19H,1-2H3;1H,2H3;1H;5*1H/b;;2-1+,4-3+;;;;;
InChIKeyVCYBHDUYAGGVGG-PGNCBMQESA-N
MW610.68 g/mol
LogP6.70
Rot. Bonds5

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen

6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen (PubChem CID 161264078) has the molecular formula C34H30N10O2 and a molecular weight of 610.68 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen
PubChem CID161264078
Molecular FormulaC34H30N10O2
Molecular Weight610.68 g/mol
Exact Mass610.26
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1noc(C)c1-c1cc(Nc2ccccc2)c2nncn2c1.[H]/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H15N5O.C17H4.HN5O.5H2/c1-11-16(12(2)23-21-11)13-8-15(17-20-18-10-22(17)9-13)19-14-6-4-3-5-7-14;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3-4-5-6;;;;;/h3-10,19H,1-2H3;1H,2H3;1H;5*1H/b;;2-1+,4-3+;;;;;
InChIKeyVCYBHDUYAGGVGG-PGNCBMQESA-N
XLogP6.70
TPSA158.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen with MolForge

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Related Compounds

1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluoroanilino)pyridin-2-one
CID 90235051
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(6-methyl-3-pyridinyl)amino]pyridin-2-one
CID 90234904
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]benzonitrile
CID 155187782
N-(aminodiazenyl)nitramide;3-[2-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methylbenzamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;molecular hydrogen
CID 157441510
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-[4-(thiadiazol-4-yl)phenyl]aniline
CID 155187671
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]formamide
CID 173261261
CID 159367437
CID 159367437
3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
CID 159844032
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenylquinazolin-4-amine
CID 3234707
1-benzyl-3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 90234436
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]benzonitrile
CID 121379040
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-4-amine
CID 117088076

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen (CID 161264078) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC.Cc1noc(C)c1-c1cc(Nc2ccccc2)c2nncn2c1.[H]/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen?
The InChIKey is VCYBHDUYAGGVGG-PGNCBMQESA-N. The full InChI is InChI=1S/C17H15N5O.C17H4.HN5O.5H2/c1-11-16(12(2)23-21-11)13-8-15(17-20-18-10-22(17)9-13)19-14-6-4-3-5-7-14;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3-4-5-6;;;;;/h3-10,19H,1-2H3;1H,2H3;1H;5*1H/b;;2-1+,4-3+;;;;;.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen has a molecular weight of 610.68 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine;heptadeca-1,3,5,7,9,11,13,15-octayne;(NE)-N-(iminohydrazinylidene)nitrous amide;molecular hydrogen is sourced from PubChem (CID 161264078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).