(NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine

C9H8N4O — CID 135603818

IUPAC(NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine
SMILESO/N=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C9H8N4O/c14-11-7-8-6-10-13(12-8)9-4-2-1-3-5-9/h1-7,14H/b11-7+
InChIKeyYEVBSIJRKZOGJB-YRNVUSSQSA-N
MW188.19 g/mol
LogP1.08
Rot. Bonds2

About (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine

(NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine (PubChem CID 135603818) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine
PubChem CID135603818
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name(NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine
SMILESO/N=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C9H8N4O/c14-11-7-8-6-10-13(12-8)9-4-2-1-3-5-9/h1-7,14H/b11-7+
InChIKeyYEVBSIJRKZOGJB-YRNVUSSQSA-N
XLogP1.08
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine (CID 135603818) is (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine is O/N=C/c1cnn(-c2ccccc2)n1.
What is the InChIKey of (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine?
The InChIKey is YEVBSIJRKZOGJB-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H8N4O/c14-11-7-8-6-10-13(12-8)9-4-2-1-3-5-9/h1-7,14H/b11-7+.
What are the key properties of (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine has a molecular weight of 188.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2-phenyltriazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135603818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).