1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol

C11H12N4O3 — CID 113482580

IUPAC1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12N4O3/c1-2-11(16)8-7-14(13-12-8)9-5-3-4-6-10(9)15(17)18/h3-7,11,16H,2H2,1H3
InChIKeyNEXDJFJVHTUOOT-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.62
Rot. Bonds4

About 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol

1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol (PubChem CID 113482580) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
PubChem CID113482580
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12N4O3/c1-2-11(16)8-7-14(13-12-8)9-5-3-4-6-10(9)15(17)18/h3-7,11,16H,2H2,1H3
InChIKeyNEXDJFJVHTUOOT-UHFFFAOYSA-N
XLogP1.62
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.62
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-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
CID 66215222
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol
CID 113482617
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one
CID 134158916
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 136572305
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(3-ethylphenyl)triazol-4-yl]propan-1-ol
CID 113482605

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol (CID 113482580) is 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol is CCC(O)c1cn(-c2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol?
The InChIKey is NEXDJFJVHTUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-11(16)8-7-14(13-12-8)9-5-3-4-6-10(9)15(17)18/h3-7,11,16H,2H2,1H3.
What are the key properties of 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol?
1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol has a molecular weight of 248.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 113482580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).