2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol

C11H12N4O3 — CID 55067377

IUPAC2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESO=[N+]([O-])c1cccc(Cn2cc(CCO)nn2)c1
InChIInChI=1S/C11H12N4O3/c16-5-4-10-8-14(13-12-10)7-9-2-1-3-11(6-9)15(17)18/h1-3,6,8,16H,4-5,7H2
InChIKeyVZMVPFHNTSAJPV-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.77
Rot. Bonds5

About 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol

2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol (PubChem CID 55067377) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
PubChem CID55067377
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESO=[N+]([O-])c1cccc(Cn2cc(CCO)nn2)c1
InChIInChI=1S/C11H12N4O3/c16-5-4-10-8-14(13-12-10)7-9-2-1-3-11(6-9)15(17)18/h1-3,6,8,16H,4-5,7H2
InChIKeyVZMVPFHNTSAJPV-UHFFFAOYSA-N
XLogP0.77
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
CID 157363920
CID 157363920
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
[1-[(3-methylphenyl)methyl]triazol-4-yl]methanol
CID 24786458
[1-[(3-aminophenyl)methyl]triazol-4-yl]methanol
CID 67516075
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol (CID 55067377) is 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol is O=[N+]([O-])c1cccc(Cn2cc(CCO)nn2)c1.
What is the InChIKey of 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is VZMVPFHNTSAJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-5-4-10-8-14(13-12-10)7-9-2-1-3-11(6-9)15(17)18/h1-3,6,8,16H,4-5,7H2.
What are the key properties of 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol?
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 248.24 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 55067377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).