[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C44H48N12O6 — CID 139037754

IUPAC[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccccc1[C@@H](c1cn(COC(=O)C(C)(C)C)nn1)n1nnc2ccccc21.COc1ccccc1[C@H](c1cn(COC(=O)C(C)(C)C)nn1)n1nnc2ccccc21
InChIInChI=1S/2C22H24N6O3/c2*1-22(2,3)21(29)31-14-27-13-17(24-25-27)20(15-9-5-8-12-19(15)30-4)28-18-11-7-6-10-16(18)23-26-28/h2*5-13,20H,14H2,1-4H3/t2*20-/m10/s1
InChIKeyIDPXNFPWZKGPCI-ZCLATKBISA-N
MW840.95 g/mol
LogP6.43
Rot. Bonds12

About [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 139037754) has the molecular formula C44H48N12O6 and a molecular weight of 840.95 g/mol. Its IUPAC name is [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID139037754
Molecular FormulaC44H48N12O6
Molecular Weight840.95 g/mol
Exact Mass840.38
IUPAC Name[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccccc1[C@@H](c1cn(COC(=O)C(C)(C)C)nn1)n1nnc2ccccc21.COc1ccccc1[C@H](c1cn(COC(=O)C(C)(C)C)nn1)n1nnc2ccccc21
InChIInChI=1S/2C22H24N6O3/c2*1-22(2,3)21(29)31-14-27-13-17(24-25-27)20(15-9-5-8-12-19(15)30-4)28-18-11-7-6-10-16(18)23-26-28/h2*5-13,20H,14H2,1-4H3/t2*20-/m10/s1
InChIKeyIDPXNFPWZKGPCI-ZCLATKBISA-N
XLogP6.43
TPSA193.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[ethoxy-(2-methoxyphenyl)methyl]benzotriazole
CID 3641225
ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
2-(benzotriazol-1-yl)-3-methoxypropanehydrazide
CID 103229848
[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate
CID 102178691
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276391
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102564
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 112752297
2-[1-(2-hydroxyethyl)triazol-4-yl]-2-(2-methoxyanilino)acetamide
CID 66269651
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 139037754) is [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is COc1ccccc1[C@@H](c1cn(COC(=O)C(C)(C)C)nn1)n1nnc2ccccc21.COc1ccccc1[C@H](c1cn(COC(=O)C(C)(C)C)nn1)n1nnc2ccccc21.
What is the InChIKey of [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IDPXNFPWZKGPCI-ZCLATKBISA-N. The full InChI is InChI=1S/2C22H24N6O3/c2*1-22(2,3)21(29)31-14-27-13-17(24-25-27)20(15-9-5-8-12-19(15)30-4)28-18-11-7-6-10-16(18)23-26-28/h2*5-13,20H,14H2,1-4H3/t2*20-/m10/s1.
What are the key properties of [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 840.95 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139037754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).