(NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine

C10H9ClN4O — CID 11776295

IUPAC(NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine
SMILESO/N=C(/Cn1cnnc1)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O/c11-9-3-1-8(2-4-9)10(14-16)5-15-6-12-13-7-15/h1-4,6-7,16H,5H2/b14-10-
InChIKeySGDVJHBDXSNBBF-UVTDQMKNSA-N
MW236.66 g/mol
LogP1.81
Rot. Bonds3

About (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine

(NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine (PubChem CID 11776295) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine
PubChem CID11776295
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name(NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine
SMILESO/N=C(/Cn1cnnc1)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O/c11-9-3-1-8(2-4-9)10(14-16)5-15-6-12-13-7-15/h1-4,6-7,16H,5H2/b14-10-
InChIKeySGDVJHBDXSNBBF-UVTDQMKNSA-N
XLogP1.81
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.81
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-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine (CID 11776295) is (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine is O/N=C(/Cn1cnnc1)c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine?
The InChIKey is SGDVJHBDXSNBBF-UVTDQMKNSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-9-3-1-8(2-4-9)10(14-16)5-15-6-12-13-7-15/h1-4,6-7,16H,5H2/b14-10-.
What are the key properties of (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine has a molecular weight of 236.66 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-chlorophenyl)-2-(1,2,4-triazol-4-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 11776295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).