[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate

C26H24N4O6 — CID 139093564

IUPAC[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
SMILESO=C(OCc1nnn(Cc2ccccc2)c1[C@H](O)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H24N4O6/c31-24(18-35-16-20-9-5-2-6-10-20)25-23(27-28-29(25)15-19-7-3-1-4-8-19)17-36-26(32)21-11-13-22(14-12-21)30(33)34/h1-14,24,31H,15-18H2/t24-/m1/s1
InChIKeyRBIYSFDBRUDWEH-XMMPIXPASA-N
MW488.50 g/mol
LogP3.84
Rot. Bonds11

About [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate

[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate (PubChem CID 139093564) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
PubChem CID139093564
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
SMILESO=C(OCc1nnn(Cc2ccccc2)c1[C@H](O)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H24N4O6/c31-24(18-35-16-20-9-5-2-6-10-20)25-23(27-28-29(25)15-19-7-3-1-4-8-19)17-36-26(32)21-11-13-22(14-12-21)30(33)34/h1-14,24,31H,15-18H2/t24-/m1/s1
InChIKeyRBIYSFDBRUDWEH-XMMPIXPASA-N
XLogP3.84
TPSA129.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
CID 101470836
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
CID 118288346
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate?
The IUPAC name of [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate (CID 139093564) is [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate is O=C(OCc1nnn(Cc2ccccc2)c1[C@H](O)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate?
The InChIKey is RBIYSFDBRUDWEH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O6/c31-24(18-35-16-20-9-5-2-6-10-20)25-23(27-28-29(25)15-19-7-3-1-4-8-19)17-36-26(32)21-11-13-22(14-12-21)30(33)34/h1-14,24,31H,15-18H2/t24-/m1/s1.
What are the key properties of [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate?
[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate has a molecular weight of 488.50 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139093564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).