N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine

C35H33N9O — CID 70803194

IUPACN-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine
SMILESNN=C(/C=N/Cc1ccccc1)C(OCc1ccccc1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C35H33N9O/c36-38-32(22-37-21-28-13-5-1-6-14-28)35(45-27-31-19-11-4-12-20-31,33-25-43(41-39-33)23-29-15-7-2-8-16-29)34-26-44(42-40-34)24-30-17-9-3-10-18-30/h1-20,22,25-26H,21,23-24,27,36H2/b37-22+,38-32?
InChIKeyLHPAGHSEFKPXJC-WCNCIVQFSA-N
MW595.71 g/mol
LogP5.01
Rot. Bonds13

About N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine

N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine (PubChem CID 70803194) has the molecular formula C35H33N9O and a molecular weight of 595.71 g/mol. Its IUPAC name is N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine.

Molecular Properties

Compound NameN-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine
PubChem CID70803194
Molecular FormulaC35H33N9O
Molecular Weight595.71 g/mol
Exact Mass595.28
IUPAC NameN-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine
SMILESNN=C(/C=N/Cc1ccccc1)C(OCc1ccccc1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C35H33N9O/c36-38-32(22-37-21-28-13-5-1-6-14-28)35(45-27-31-19-11-4-12-20-31,33-25-43(41-39-33)23-29-15-7-2-8-16-29)34-26-44(42-40-34)24-30-17-9-3-10-18-30/h1-20,22,25-26H,21,23-24,27,36H2/b37-22+,38-32?
InChIKeyLHPAGHSEFKPXJC-WCNCIVQFSA-N
XLogP5.01
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(1-benzyltriazol-4-yl)methoxyphosphane
CID 70803193
tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate
CID 70803232
[(3-benzyl-1,2-dihydrotriazol-5-yl)-bis(1-benzyltriazol-4-yl)methoxy]methylphosphane
CID 70803233
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-phenylethanol
CID 139220303
(1-benzyltriazol-4-yl)-phenyldiazene
CID 162418211
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
1-benzyl-4-fluorotriazole
CID 102109152
1-benzyltriazole-4-carbonyl chloride
CID 87720228

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine?
The IUPAC name of N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine (CID 70803194) is N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine.
What is the SMILES notation for N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine?
The canonical SMILES for N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine is NN=C(/C=N/Cc1ccccc1)C(OCc1ccccc1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine?
The InChIKey is LHPAGHSEFKPXJC-WCNCIVQFSA-N. The full InChI is InChI=1S/C35H33N9O/c36-38-32(22-37-21-28-13-5-1-6-14-28)35(45-27-31-19-11-4-12-20-31,33-25-43(41-39-33)23-29-15-7-2-8-16-29)34-26-44(42-40-34)24-30-17-9-3-10-18-30/h1-20,22,25-26H,21,23-24,27,36H2/b37-22+,38-32?.
What are the key properties of N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine?
N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine has a molecular weight of 595.71 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,3-bis(1-benzyltriazol-4-yl)-2-hydrazinylidene-3-phenylmethoxypropan-1-imine is sourced from PubChem (CID 70803194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).