[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol

C14H16N4O4 — CID 82204146

IUPAC[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(Cn2nnc(CO)c2C2CCCO2)cc1
InChIInChI=1S/C14H16N4O4/c19-9-12-14(13-2-1-7-22-13)17(16-15-12)8-10-3-5-11(6-4-10)18(20)21/h3-6,13,19H,1-2,7-9H2
InChIKeyUWOBMLITDZMHSM-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.58
Rot. Bonds5

About [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol

[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol (PubChem CID 82204146) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
PubChem CID82204146
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(Cn2nnc(CO)c2C2CCCO2)cc1
InChIInChI=1S/C14H16N4O4/c19-9-12-14(13-2-1-7-22-13)17(16-15-12)8-10-3-5-11(6-4-10)18(20)21/h3-6,13,19H,1-2,7-9H2
InChIKeyUWOBMLITDZMHSM-UHFFFAOYSA-N
XLogP1.58
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[1-[(4-fluorophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203508
[1-[(4-methylphenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203204
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
CID 82204142
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
[1-[(4-chlorophenyl)methyl]-5-cyclobutyltriazol-4-yl]methanol
CID 82203350
[1-(3-fluorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82197026
[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82203405
2-[(4-nitrophenyl)methyl]-1,2-oxazolidine
CID 162439439
2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
CID 173274217

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol?
The IUPAC name of [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol (CID 82204146) is [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol.
What is the SMILES notation for [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol?
The canonical SMILES for [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol is O=[N+]([O-])c1ccc(Cn2nnc(CO)c2C2CCCO2)cc1.
What is the InChIKey of [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol?
The InChIKey is UWOBMLITDZMHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-9-12-14(13-2-1-7-22-13)17(16-15-12)8-10-3-5-11(6-4-10)18(20)21/h3-6,13,19H,1-2,7-9H2.
What are the key properties of [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol?
[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol has a molecular weight of 304.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol is sourced from PubChem (CID 82204146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).