[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol

C9H9N5O3 — CID 123522761

IUPAC[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol
SMILESO=[N+]([O-])c1cccc(N(CO)n2cnnc2)c1
InChIInChI=1S/C9H9N5O3/c15-7-13(12-5-10-11-6-12)8-2-1-3-9(4-8)14(16)17/h1-6,15H,7H2
InChIKeyVOPGERNWLQJIQT-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.41
Rot. Bonds4

About [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol

[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol (PubChem CID 123522761) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol.

Molecular Properties

Compound Name[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol
PubChem CID123522761
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol
SMILESO=[N+]([O-])c1cccc(N(CO)n2cnnc2)c1
InChIInChI=1S/C9H9N5O3/c15-7-13(12-5-10-11-6-12)8-2-1-3-9(4-8)14(16)17/h1-6,15H,7H2
InChIKeyVOPGERNWLQJIQT-UHFFFAOYSA-N
XLogP0.41
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol?
The IUPAC name of [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol (CID 123522761) is [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol.
What is the SMILES notation for [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol?
The canonical SMILES for [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol is O=[N+]([O-])c1cccc(N(CO)n2cnnc2)c1.
What is the InChIKey of [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol?
The InChIKey is VOPGERNWLQJIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c15-7-13(12-5-10-11-6-12)8-2-1-3-9(4-8)14(16)17/h1-6,15H,7H2.
What are the key properties of [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol?
[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol has a molecular weight of 235.20 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol is sourced from PubChem (CID 123522761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).