3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C15H10N8O — CID 171978285

IUPAC3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(/N=N/c2ncn[nH]2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C15H10N8O/c1-8-9(6-16)13-19-10-4-2-3-5-11(10)23(13)14(24)12(8)20-22-15-17-7-18-21-15/h2-5,7,19H,1H3,(H,17,18,21)/b22-20+
InChIKeyOGVNNTRQONXHIO-LSDHQDQOSA-N
MW318.30 g/mol
LogP2.49
Rot. Bonds2

About 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 171978285) has the molecular formula C15H10N8O and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID171978285
Molecular FormulaC15H10N8O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(/N=N/c2ncn[nH]2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C15H10N8O/c1-8-9(6-16)13-19-10-4-2-3-5-11(10)23(13)14(24)12(8)20-22-15-17-7-18-21-15/h2-5,7,19H,1H3,(H,17,18,21)/b22-20+
InChIKeyOGVNNTRQONXHIO-LSDHQDQOSA-N
XLogP2.49
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
CID 110491125
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30864788
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864794
2-(2-oxo-3-propylbenzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30865025
3-(2-oxo-3-propylbenzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30865058
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 33510665
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide
CID 56532371
2-[[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135519573
-4-Carbonitrile
CID 135699451
2-[(Z)-[[4-[(E)-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 136785954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 171978285) is 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(/N=N/c2ncn[nH]2)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is OGVNNTRQONXHIO-LSDHQDQOSA-N. The full InChI is InChI=1S/C15H10N8O/c1-8-9(6-16)13-19-10-4-2-3-5-11(10)23(13)14(24)12(8)20-22-15-17-7-18-21-15/h2-5,7,19H,1H3,(H,17,18,21)/b22-20+.
What are the key properties of 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 318.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 171978285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).