[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane

C29H30N9OP — CID 70803233

IUPAC[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane
SMILESPCOC(C1=CN(Cc2ccccc2)NN1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C29H30N9OP/c40-22-39-29(26-19-36(33-30-26)16-23-10-4-1-5-11-23,27-20-37(34-31-27)17-24-12-6-2-7-13-24)28-21-38(35-32-28)18-25-14-8-3-9-15-25/h1-15,19-21,30,33H,16-18,22,40H2
InChIKeyBJGRETOTDXEQII-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.43
Rot. Bonds11

About [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane

[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane (PubChem CID 70803233) has the molecular formula C29H30N9OP and a molecular weight of 551.60 g/mol. Its IUPAC name is [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane.

Molecular Properties

Compound Name[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane
PubChem CID70803233
Molecular FormulaC29H30N9OP
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Name[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane
SMILESPCOC(C1=CN(Cc2ccccc2)NN1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C29H30N9OP/c40-22-39-29(26-19-36(33-30-26)16-23-10-4-1-5-11-23,27-20-37(34-31-27)17-24-12-6-2-7-13-24)28-21-38(35-32-28)18-25-14-8-3-9-15-25/h1-15,19-21,30,33H,16-18,22,40H2
InChIKeyBJGRETOTDXEQII-UHFFFAOYSA-N
XLogP3.43
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane?
The IUPAC name of [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane (CID 70803233) is [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane.
What is the SMILES notation for [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane?
The canonical SMILES for [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane is PCOC(C1=CN(Cc2ccccc2)NN1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane?
The InChIKey is BJGRETOTDXEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N9OP/c40-22-39-29(26-19-36(33-30-26)16-23-10-4-1-5-11-23,27-20-37(34-31-27)17-24-12-6-2-7-13-24)28-21-38(35-32-28)18-25-14-8-3-9-15-25/h1-15,19-21,30,33H,16-18,22,40H2.
What are the key properties of [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane?
[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane has a molecular weight of 551.60 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane is sourced from PubChem (CID 70803233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).