(2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol

C22H26N4O3 — CID 134466872

IUPAC(2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol
SMILESC[C@@]1(CN(O)Cc2ccccc2)CO[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]1O
InChIInChI=1S/C22H26N4O3/c1-22(15-26(28)12-17-8-4-2-5-9-17)16-29-20(21(22)27)14-25-13-19(23-24-25)18-10-6-3-7-11-18/h2-11,13,20-21,27-28H,12,14-16H2,1H3/t20-,21-,22-/m1/s1
InChIKeyPZWSSVHZLHDUAH-YPAWHYETSA-N
MW394.48 g/mol
LogP2.60
Rot. Bonds7

About (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol

(2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol (PubChem CID 134466872) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol
PubChem CID134466872
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol
SMILESC[C@@]1(CN(O)Cc2ccccc2)CO[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]1O
InChIInChI=1S/C22H26N4O3/c1-22(15-26(28)12-17-8-4-2-5-9-17)16-29-20(21(22)27)14-25-13-19(23-24-25)18-10-6-3-7-11-18/h2-11,13,20-21,27-28H,12,14-16H2,1H3/t20-,21-,22-/m1/s1
InChIKeyPZWSSVHZLHDUAH-YPAWHYETSA-N
XLogP2.60
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-3-ylmethyl)-4-phenyltriazole
CID 86262228
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40780670
[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
CID 155214476
N-(1-ethylpiperidin-4-yl)-N-methyl-2-(4-phenyltriazol-1-yl)acetamide
CID 127481110
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71457755
1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole
CID 44818765
5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin
CID 139189116
(1,5-dimethylpyrazol-3-yl)-[4-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]methanone
CID 169284619
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207
1-[2-(4-phenyltriazol-1-yl)ethyl]cyclopropan-1-ol
CID 166251756

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol?
The IUPAC name of (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol (CID 134466872) is (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol is C[C@@]1(CN(O)Cc2ccccc2)CO[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol?
The InChIKey is PZWSSVHZLHDUAH-YPAWHYETSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(15-26(28)12-17-8-4-2-5-9-17)16-29-20(21(22)27)14-25-13-19(23-24-25)18-10-6-3-7-11-18/h2-11,13,20-21,27-28H,12,14-16H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol?
(2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol has a molecular weight of 394.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[[benzyl(hydroxy)amino]methyl]-4-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-ol is sourced from PubChem (CID 134466872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).