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

C11H12N4O3 — CID 112557868

IUPAC1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(C(C)O)nn2)c1
InChIInChI=1S/C11H12N4O3/c1-7-3-4-10(15(17)18)11(5-7)14-6-9(8(2)16)12-13-14/h3-6,8,16H,1-2H3
InChIKeyPYADRNNTNHUCTN-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.54
Rot. Bonds3

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

1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol (PubChem CID 112557868) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
PubChem CID112557868
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(C(C)O)nn2)c1
InChIInChI=1S/C11H12N4O3/c1-7-3-4-10(15(17)18)11(5-7)14-6-9(8(2)16)12-13-14/h3-6,8,16H,1-2H3
InChIKeyPYADRNNTNHUCTN-UHFFFAOYSA-N
XLogP1.54
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol (CID 112557868) is 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol is Cc1ccc([N+](=O)[O-])c(-n2cc(C(C)O)nn2)c1.
What is the InChIKey of 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol?
The InChIKey is PYADRNNTNHUCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-3-4-10(15(17)18)11(5-7)14-6-9(8(2)16)12-13-14/h3-6,8,16H,1-2H3.
What are the key properties of 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol?
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol has a molecular weight of 248.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol is sourced from PubChem (CID 112557868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).