[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate

C19H20N4O6S — CID 90022480

IUPAC[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)n2cc(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C19H20N4O6S/c1-14-2-8-19(9-3-14)30(27,28)29-13-18(12-24)22-11-16(20-21-22)10-15-4-6-17(7-5-15)23(25)26/h2-9,11,18,24H,10,12-13H2,1H3
InChIKeyCVZYNWRKKAENDW-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.02
Rot. Bonds9

About [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate

[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 90022480) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID90022480
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)n2cc(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C19H20N4O6S/c1-14-2-8-19(9-3-14)30(27,28)29-13-18(12-24)22-11-16(20-21-22)10-15-4-6-17(7-5-15)23(25)26/h2-9,11,18,24H,10,12-13H2,1H3
InChIKeyCVZYNWRKKAENDW-UHFFFAOYSA-N
XLogP2.02
TPSA137.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.02
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
CID 166888921
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
ethanol;1-methyl-4-nitrobenzene
CID 91088173
[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
CID 88747347
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate
CID 87531348
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate (CID 90022480) is [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CO)n2cc(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is CVZYNWRKKAENDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-14-2-8-19(9-3-14)30(27,28)29-13-18(12-24)22-11-16(20-21-22)10-15-4-6-17(7-5-15)23(25)26/h2-9,11,18,24H,10,12-13H2,1H3.
What are the key properties of [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate?
[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 432.46 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90022480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).