(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine

C8H11Cl3N4O — CID 20518282

IUPAC(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine
SMILESCC(C)(C)/C(=N/O)n1cnc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C8H11Cl3N4O/c1-7(2,3)6(14-16)15-4-12-5(13-15)8(9,10)11/h4,16H,1-3H3/b14-6-
InChIKeyDOVOGPZJDSCDPO-NSIKDUERSA-N
MW285.56 g/mol
LogP2.79
Rot. Bonds

About (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine

(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine (PubChem CID 20518282) has the molecular formula C8H11Cl3N4O and a molecular weight of 285.56 g/mol. Its IUPAC name is (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine
PubChem CID20518282
Molecular FormulaC8H11Cl3N4O
Molecular Weight285.56 g/mol
Exact Mass284.00
IUPAC Name(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine
SMILESCC(C)(C)/C(=N/O)n1cnc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C8H11Cl3N4O/c1-7(2,3)6(14-16)15-4-12-5(13-15)8(9,10)11/h4,16H,1-3H3/b14-6-
InChIKeyDOVOGPZJDSCDPO-NSIKDUERSA-N
XLogP2.79
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine (CID 20518282) is (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine is CC(C)(C)/C(=N/O)n1cnc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine?
The InChIKey is DOVOGPZJDSCDPO-NSIKDUERSA-N. The full InChI is InChI=1S/C8H11Cl3N4O/c1-7(2,3)6(14-16)15-4-12-5(13-15)8(9,10)11/h4,16H,1-3H3/b14-6-.
What are the key properties of (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine?
(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine has a molecular weight of 285.56 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine is sourced from PubChem (CID 20518282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).