tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate

C29H27N10O2P — CID 70803232

IUPACtris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate
SMILESO=C(NP)OC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C29H27N10O2P/c40-28(33-42)41-29(25-19-37(34-30-25)16-22-10-4-1-5-11-22,26-20-38(35-31-26)17-23-12-6-2-7-13-23)27-21-39(36-32-27)18-24-14-8-3-9-15-24/h1-15,19-21H,16-18,42H2,(H,33,40)
InChIKeyHGQJAWVBRPWKBJ-UHFFFAOYSA-N
MW578.58 g/mol
LogP3.41
Rot. Bonds10

About tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate

tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate (PubChem CID 70803232) has the molecular formula C29H27N10O2P and a molecular weight of 578.58 g/mol. Its IUPAC name is tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate.

Molecular Properties

Compound Nametris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate
PubChem CID70803232
Molecular FormulaC29H27N10O2P
Molecular Weight578.58 g/mol
Exact Mass578.21
IUPAC Nametris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate
SMILESO=C(NP)OC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C29H27N10O2P/c40-28(33-42)41-29(25-19-37(34-30-25)16-22-10-4-1-5-11-22,26-20-38(35-31-26)17-23-12-6-2-7-13-23)27-21-39(36-32-27)18-24-14-8-3-9-15-24/h1-15,19-21H,16-18,42H2,(H,33,40)
InChIKeyHGQJAWVBRPWKBJ-UHFFFAOYSA-N
XLogP3.41
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tris(1-benzyltriazol-4-yl)methoxyphosphane
CID 70803193
1-benzyltriazole-4-carbonyl chloride
CID 87720228
[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane
CID 70803233
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
N-(1-benzyltriazol-4-yl)-2-methoxy-2-methylpropanamide
CID 99834227
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
CID 17422725
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259

Frequently Asked Questions

What is the IUPAC name of tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate?
The IUPAC name of tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate (CID 70803232) is tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate.
What is the SMILES notation for tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate?
The canonical SMILES for tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate is O=C(NP)OC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate?
The InChIKey is HGQJAWVBRPWKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N10O2P/c40-28(33-42)41-29(25-19-37(34-30-25)16-22-10-4-1-5-11-22,26-20-38(35-31-26)17-23-12-6-2-7-13-23)27-21-39(36-32-27)18-24-14-8-3-9-15-24/h1-15,19-21H,16-18,42H2,(H,33,40).
What are the key properties of tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate?
tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate has a molecular weight of 578.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate is sourced from PubChem (CID 70803232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).