3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile

C24H36N5O6P — CID 176808512

IUPAC3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile
SMILESCCCCCCc1cn(Cc2ccc([N+](=O)[O-])c(C(C)OCOCCCOPOCCC#N)c2)nn1
InChIInChI=1S/C24H36N5O6P/c1-3-4-5-6-9-22-18-28(27-26-22)17-21-10-11-24(29(30)31)23(16-21)20(2)33-19-32-13-8-15-35-36-34-14-7-12-25/h10-11,16,18,20,36H,3-9,13-15,17,19H2,1-2H3
InChIKeyCKVNZZCXAAAKQA-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.25
Rot. Bonds20

About 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile

3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile (PubChem CID 176808512) has the molecular formula C24H36N5O6P and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile.

Molecular Properties

Compound Name3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile
PubChem CID176808512
Molecular FormulaC24H36N5O6P
Molecular Weight521.56 g/mol
Exact Mass521.24
IUPAC Name3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile
SMILESCCCCCCc1cn(Cc2ccc([N+](=O)[O-])c(C(C)OCOCCCOPOCCC#N)c2)nn1
InChIInChI=1S/C24H36N5O6P/c1-3-4-5-6-9-22-18-28(27-26-22)17-21-10-11-24(29(30)31)23(16-21)20(2)33-19-32-13-8-15-35-36-34-14-7-12-25/h10-11,16,18,20,36H,3-9,13-15,17,19H2,1-2H3
InChIKeyCKVNZZCXAAAKQA-UHFFFAOYSA-N
XLogP5.25
TPSA134.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile?
The IUPAC name of 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile (CID 176808512) is 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile.
What is the SMILES notation for 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile?
The canonical SMILES for 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile is CCCCCCc1cn(Cc2ccc([N+](=O)[O-])c(C(C)OCOCCCOPOCCC#N)c2)nn1.
What is the InChIKey of 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile?
The InChIKey is CKVNZZCXAAAKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N5O6P/c1-3-4-5-6-9-22-18-28(27-26-22)17-21-10-11-24(29(30)31)23(16-21)20(2)33-19-32-13-8-15-35-36-34-14-7-12-25/h10-11,16,18,20,36H,3-9,13-15,17,19H2,1-2H3.
What are the key properties of 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile?
3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile has a molecular weight of 521.56 g/mol, XLogP of 5.25, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[5-[(4-hexyltriazol-1-yl)methyl]-2-nitrophenyl]ethoxymethoxy]propoxyphosphanyloxy]propanenitrile is sourced from PubChem (CID 176808512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).