2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine

C9H19N4O3P — CID 162624026

IUPAC2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine
SMILESCCCc1nc(N)n(P(=O)(OCC)OCC)n1
InChIInChI=1S/C9H19N4O3P/c1-4-7-8-11-9(10)13(12-8)17(14,15-5-2)16-6-3/h4-7H2,1-3H3,(H2,10,11,12)
InChIKeyJVSIGNAFFOEGFL-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.84
Rot. Bonds7

About 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine

2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine (PubChem CID 162624026) has the molecular formula C9H19N4O3P and a molecular weight of 262.25 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine
PubChem CID162624026
Molecular FormulaC9H19N4O3P
Molecular Weight262.25 g/mol
Exact Mass262.12
IUPAC Name2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine
SMILESCCCc1nc(N)n(P(=O)(OCC)OCC)n1
InChIInChI=1S/C9H19N4O3P/c1-4-7-8-11-9(10)13(12-8)17(14,15-5-2)16-6-3/h4-7H2,1-3H3,(H2,10,11,12)
InChIKeyJVSIGNAFFOEGFL-UHFFFAOYSA-N
XLogP1.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine (CID 162624026) is 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine is CCCc1nc(N)n(P(=O)(OCC)OCC)n1.
What is the InChIKey of 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine?
The InChIKey is JVSIGNAFFOEGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N4O3P/c1-4-7-8-11-9(10)13(12-8)17(14,15-5-2)16-6-3/h4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine?
2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine has a molecular weight of 262.25 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-5-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 162624026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).