tris(1-benzyltriazol-4-yl)methoxyphosphane

C28H26N9OP — CID 70803193

IUPACtris(1-benzyltriazol-4-yl)methoxyphosphane
SMILESPOC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H26N9OP/c39-38-28(25-19-35(32-29-25)16-22-10-4-1-5-11-22,26-20-36(33-30-26)17-23-12-6-2-7-13-23)27-21-37(34-31-27)18-24-14-8-3-9-15-24/h1-15,19-21H,16-18,39H2
InChIKeyDEMHNCIZRBFVFH-UHFFFAOYSA-N
MW535.55 g/mol
LogP3.70
Rot. Bonds10

About tris(1-benzyltriazol-4-yl)methoxyphosphane

tris(1-benzyltriazol-4-yl)methoxyphosphane (PubChem CID 70803193) has the molecular formula C28H26N9OP and a molecular weight of 535.55 g/mol. Its IUPAC name is tris(1-benzyltriazol-4-yl)methoxyphosphane.

Molecular Properties

Compound Nametris(1-benzyltriazol-4-yl)methoxyphosphane
PubChem CID70803193
Molecular FormulaC28H26N9OP
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nametris(1-benzyltriazol-4-yl)methoxyphosphane
SMILESPOC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H26N9OP/c39-38-28(25-19-35(32-29-25)16-22-10-4-1-5-11-22,26-20-36(33-30-26)17-23-12-6-2-7-13-23)27-21-37(34-31-27)18-24-14-8-3-9-15-24/h1-15,19-21H,16-18,39H2
InChIKeyDEMHNCIZRBFVFH-UHFFFAOYSA-N
XLogP3.70
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 tris(1-benzyltriazol-4-yl)methoxyphosphane?
The IUPAC name of tris(1-benzyltriazol-4-yl)methoxyphosphane (CID 70803193) is tris(1-benzyltriazol-4-yl)methoxyphosphane.
What is the SMILES notation for tris(1-benzyltriazol-4-yl)methoxyphosphane?
The canonical SMILES for tris(1-benzyltriazol-4-yl)methoxyphosphane is POC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of tris(1-benzyltriazol-4-yl)methoxyphosphane?
The InChIKey is DEMHNCIZRBFVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N9OP/c39-38-28(25-19-35(32-29-25)16-22-10-4-1-5-11-22,26-20-36(33-30-26)17-23-12-6-2-7-13-23)27-21-37(34-31-27)18-24-14-8-3-9-15-24/h1-15,19-21H,16-18,39H2.
What are the key properties of tris(1-benzyltriazol-4-yl)methoxyphosphane?
tris(1-benzyltriazol-4-yl)methoxyphosphane has a molecular weight of 535.55 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-benzyltriazol-4-yl)methoxyphosphane is sourced from PubChem (CID 70803193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).