4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole

C19H22N3O3P — CID 154227715

IUPAC4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole
SMILESCCOP(=O)(Cc1ccc(-c2cnn(-c3ccccc3)n2)cc1)OCC
InChIInChI=1S/C19H22N3O3P/c1-3-24-26(23,25-4-2)15-16-10-12-17(13-11-16)19-14-20-22(21-19)18-8-6-5-7-9-18/h5-14H,3-4,15H2,1-2H3
InChIKeyZJZSYIATDMUXAG-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.70
Rot. Bonds8

About 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole

4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole (PubChem CID 154227715) has the molecular formula C19H22N3O3P and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole.

Molecular Properties

Compound Name4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole
PubChem CID154227715
Molecular FormulaC19H22N3O3P
Molecular Weight371.38 g/mol
Exact Mass371.14
IUPAC Name4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole
SMILESCCOP(=O)(Cc1ccc(-c2cnn(-c3ccccc3)n2)cc1)OCC
InChIInChI=1S/C19H22N3O3P/c1-3-24-26(23,25-4-2)15-16-10-12-17(13-11-16)19-14-20-22(21-19)18-8-6-5-7-9-18/h5-14H,3-4,15H2,1-2H3
InChIKeyZJZSYIATDMUXAG-UHFFFAOYSA-N
XLogP4.70
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.70
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 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole?
The IUPAC name of 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole (CID 154227715) is 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole.
What is the SMILES notation for 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole?
The canonical SMILES for 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole is CCOP(=O)(Cc1ccc(-c2cnn(-c3ccccc3)n2)cc1)OCC.
What is the InChIKey of 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole?
The InChIKey is ZJZSYIATDMUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O3P/c1-3-24-26(23,25-4-2)15-16-10-12-17(13-11-16)19-14-20-22(21-19)18-8-6-5-7-9-18/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole?
4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole has a molecular weight of 371.38 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole is sourced from PubChem (CID 154227715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).