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

C30H20N12O2 — CID 136785954

IUPAC2-[(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
SMILESCc1c(/C=N\Nc2nncn2/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C30H20N12O2/c1-16-18(11-31)26-36-22-7-3-5-9-24(22)41(26)28(43)20(16)13-33-38-30-39-34-15-40(30)35-14-21-17(2)19(12-32)27-37-23-8-4-6-10-25(23)42(27)29(21)44/h3-10,13-15,36-37H,1-2H3,(H,38,39)/b33-13-,35-14+
InChIKeyVNDXEPFUNFMEQT-TYLRHSIOSA-N
MW580.57 g/mol
LogP3.15
Rot. Bonds5

About 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

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 (PubChem CID 136785954) has the molecular formula C30H20N12O2 and a molecular weight of 580.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID136785954
Molecular FormulaC30H20N12O2
Molecular Weight580.57 g/mol
Exact Mass580.18
IUPAC Name2-[(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
SMILESCc1c(/C=N\Nc2nncn2/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C30H20N12O2/c1-16-18(11-31)26-36-22-7-3-5-9-24(22)41(26)28(43)20(16)13-33-38-30-39-34-15-40(30)35-14-21-17(2)19(12-32)27-37-23-8-4-6-10-25(23)42(27)29(21)44/h3-10,13-15,36-37H,1-2H3,(H,38,39)/b33-13-,35-14+
InChIKeyVNDXEPFUNFMEQT-TYLRHSIOSA-N
XLogP3.15
TPSA189.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(/C=N\Nc2nncn2/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 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?
The InChIKey is VNDXEPFUNFMEQT-TYLRHSIOSA-N. The full InChI is InChI=1S/C30H20N12O2/c1-16-18(11-31)26-36-22-7-3-5-9-24(22)41(26)28(43)20(16)13-33-38-30-39-34-15-40(30)35-14-21-17(2)19(12-32)27-37-23-8-4-6-10-25(23)42(27)29(21)44/h3-10,13-15,36-37H,1-2H3,(H,38,39)/b33-13-,35-14+.
What are the key properties of 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?
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 has a molecular weight of 580.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136785954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).