1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole

C9H16N3O3P — CID 54073078

IUPAC1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole
SMILESCCOP(=O)(CC=Cn1cncn1)OCC
InChIInChI=1S/C9H16N3O3P/c1-3-14-16(13,15-4-2)7-5-6-12-9-10-8-11-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyMHVJHPIQNKLRMG-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.01
Rot. Bonds7

About 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole

1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole (PubChem CID 54073078) has the molecular formula C9H16N3O3P and a molecular weight of 245.22 g/mol. Its IUPAC name is 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole
PubChem CID54073078
Molecular FormulaC9H16N3O3P
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole
SMILESCCOP(=O)(CC=Cn1cncn1)OCC
InChIInChI=1S/C9H16N3O3P/c1-3-14-16(13,15-4-2)7-5-6-12-9-10-8-11-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyMHVJHPIQNKLRMG-UHFFFAOYSA-N
XLogP2.01
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole?
The IUPAC name of 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole (CID 54073078) is 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole is CCOP(=O)(CC=Cn1cncn1)OCC.
What is the InChIKey of 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole?
The InChIKey is MHVJHPIQNKLRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O3P/c1-3-14-16(13,15-4-2)7-5-6-12-9-10-8-11-12/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole?
1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole has a molecular weight of 245.22 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diethoxyphosphorylprop-1-enyl)-1,2,4-triazole is sourced from PubChem (CID 54073078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).