2-(3-nitro-1,2,4-triazol-1-yl)ethanol

C4H6N4O3 — CID 15893228

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)ethanol
SMILESO=[N+]([O-])c1ncn(CCO)n1
InChIInChI=1S/C4H6N4O3/c9-2-1-7-3-5-4(6-7)8(10)11/h3,9H,1-2H2
InChIKeyZRPSEMIBVBQGIF-UHFFFAOYSA-N
MW158.12 g/mol
LogP-0.82
Rot. Bonds3

About 2-(3-nitro-1,2,4-triazol-1-yl)ethanol

2-(3-nitro-1,2,4-triazol-1-yl)ethanol (PubChem CID 15893228) has the molecular formula C4H6N4O3 and a molecular weight of 158.12 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)ethanol
PubChem CID15893228
Molecular FormulaC4H6N4O3
Molecular Weight158.12 g/mol
Exact Mass158.04
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)ethanol
SMILESO=[N+]([O-])c1ncn(CCO)n1
InChIInChI=1S/C4H6N4O3/c9-2-1-7-3-5-4(6-7)8(10)11/h3,9H,1-2H2
InChIKeyZRPSEMIBVBQGIF-UHFFFAOYSA-N
XLogP-0.82
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 5-0.82
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 2-(3-nitro-1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)ethanol (CID 15893228) is 2-(3-nitro-1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)ethanol is O=[N+]([O-])c1ncn(CCO)n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)ethanol?
The InChIKey is ZRPSEMIBVBQGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O3/c9-2-1-7-3-5-4(6-7)8(10)11/h3,9H,1-2H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)ethanol?
2-(3-nitro-1,2,4-triazol-1-yl)ethanol has a molecular weight of 158.12 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 15893228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).