2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile

C20H17N9O2 — CID 136678251

IUPAC2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile
SMILESCC(C#N)N(c1ccc(/N=N/c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1)C(C)C#N
InChIInChI=1S/C20H17N9O2/c1-13(11-21)28(14(2)12-22)17-9-5-16(6-10-17)24-26-20-23-19(25-27-20)15-3-7-18(8-4-15)29(30)31/h3-10,13-14H,1-2H3,(H,23,25,27)/b26-24+
InChIKeyWSERLBVNZDLJBI-SHHOIMCASA-N
MW415.42 g/mol
LogP4.43
Rot. Bonds7

About 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile

2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile (PubChem CID 136678251) has the molecular formula C20H17N9O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile.

Molecular Properties

Compound Name2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile
PubChem CID136678251
Molecular FormulaC20H17N9O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile
SMILESCC(C#N)N(c1ccc(/N=N/c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1)C(C)C#N
InChIInChI=1S/C20H17N9O2/c1-13(11-21)28(14(2)12-22)17-9-5-16(6-10-17)24-26-20-23-19(25-27-20)15-3-7-18(8-4-15)29(30)31/h3-10,13-14H,1-2H3,(H,23,25,27)/b26-24+
InChIKeyWSERLBVNZDLJBI-SHHOIMCASA-N
XLogP4.43
TPSA160.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 7715395
2-[N-ethyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)diazenyl]anilino]ethanol
CID 136678232
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-nitrophenyl)diazene
CID 155272345
N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline
CID 136678230
2-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819197
4-[4-(4-aminophenyl)-2-[4-[(4-nitrophenyl)diazenyl]phenyl]-1H-imidazol-5-yl]aniline
CID 102466776
methyl-(4-nitrophenyl)diazene
CID 20760343
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
2-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 88568422
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile?
The IUPAC name of 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile (CID 136678251) is 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile.
What is the SMILES notation for 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile?
The canonical SMILES for 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile is CC(C#N)N(c1ccc(/N=N/c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1)C(C)C#N.
What is the InChIKey of 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile?
The InChIKey is WSERLBVNZDLJBI-SHHOIMCASA-N. The full InChI is InChI=1S/C20H17N9O2/c1-13(11-21)28(14(2)12-22)17-9-5-16(6-10-17)24-26-20-23-19(25-27-20)15-3-7-18(8-4-15)29(30)31/h3-10,13-14H,1-2H3,(H,23,25,27)/b26-24+.
What are the key properties of 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile?
2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile has a molecular weight of 415.42 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-cyanoethyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl]anilino]propanenitrile is sourced from PubChem (CID 136678251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).