[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol

C15H18N4O5 — CID 134146073

IUPAC[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol
SMILESCC1(C)OC[C@H](Cn2cc(C(O)c3ccc([N+](=O)[O-])cc3)nn2)O1
InChIInChI=1S/C15H18N4O5/c1-15(2)23-9-12(24-15)7-18-8-13(16-17-18)14(20)10-3-5-11(6-4-10)19(21)22/h3-6,8,12,14,20H,7,9H2,1-2H3/t12-,14?/m0/s1
InChIKeyPFBJIUWLUFZGSW-NBFOIZRFSA-N
MW334.33 g/mol
LogP1.42
Rot. Bonds5

About [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol

[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol (PubChem CID 134146073) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol.

Molecular Properties

Compound Name[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol
PubChem CID134146073
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol
SMILESCC1(C)OC[C@H](Cn2cc(C(O)c3ccc([N+](=O)[O-])cc3)nn2)O1
InChIInChI=1S/C15H18N4O5/c1-15(2)23-9-12(24-15)7-18-8-13(16-17-18)14(20)10-3-5-11(6-4-10)19(21)22/h3-6,8,12,14,20H,7,9H2,1-2H3/t12-,14?/m0/s1
InChIKeyPFBJIUWLUFZGSW-NBFOIZRFSA-N
XLogP1.42
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
CID 57395103
[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol
CID 134145237
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
CID 134146012
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-nitrophenyl)triazole
CID 134146127
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-(4-methylphenyl)methanol
CID 134151862
(1R)-1-(4-nitrophenyl)-2-(4-phenyltriazol-1-yl)ethanol
CID 101500702
1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid
CID 135058241
methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate
CID 135058242
[1-[(4-Nitrophenyl)methyl]triazol-4-yl]-phenylmethanol
CID 139242399
(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
CID 89372117
(3R,4S,6R)-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-3-ol
CID 141694294
(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
CID 143101389

Frequently Asked Questions

What is the IUPAC name of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol?
The IUPAC name of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol (CID 134146073) is [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol.
What is the SMILES notation for [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol?
The canonical SMILES for [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol is CC1(C)OC[C@H](Cn2cc(C(O)c3ccc([N+](=O)[O-])cc3)nn2)O1.
What is the InChIKey of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol?
The InChIKey is PFBJIUWLUFZGSW-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-15(2)23-9-12(24-15)7-18-8-13(16-17-18)14(20)10-3-5-11(6-4-10)19(21)22/h3-6,8,12,14,20H,7,9H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol?
[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol has a molecular weight of 334.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol is sourced from PubChem (CID 134146073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).