3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile

C11H19N6O3P — CID 56624952

IUPAC3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C11H19N6O3P/c1-8(2)16(9(3)4)21(20-7-5-6-12)11-13-10(14-15-11)17(18)19/h8-9H,5,7H2,1-4H3,(H,13,14,15)
InChIKeyINBIURGYGGCCEG-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.70
Rot. Bonds8

About 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile (PubChem CID 56624952) has the molecular formula C11H19N6O3P and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile
PubChem CID56624952
Molecular FormulaC11H19N6O3P
Molecular Weight314.29 g/mol
Exact Mass314.13
IUPAC Name3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C11H19N6O3P/c1-8(2)16(9(3)4)21(20-7-5-6-12)11-13-10(14-15-11)17(18)19/h8-9H,5,7H2,1-4H3,(H,13,14,15)
InChIKeyINBIURGYGGCCEG-UHFFFAOYSA-N
XLogP1.70
TPSA120.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile (CID 56624952) is 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile?
The InChIKey is INBIURGYGGCCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N6O3P/c1-8(2)16(9(3)4)21(20-7-5-6-12)11-13-10(14-15-11)17(18)19/h8-9H,5,7H2,1-4H3,(H,13,14,15).
What are the key properties of 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile has a molecular weight of 314.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 56624952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).