(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine

C9H16N4O — CID 20518312

IUPAC(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine
SMILESCCc1ncn(/C(=N/O)C(C)(C)C)n1
InChIInChI=1S/C9H16N4O/c1-5-7-10-6-13(11-7)8(12-14)9(2,3)4/h6,14H,5H2,1-4H3/b12-8+
InChIKeyCLYUJJIRELTODB-XYOKQWHBSA-N
MW196.25 g/mol
LogP1.52
Rot. Bonds1

About (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine

(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine (PubChem CID 20518312) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine
PubChem CID20518312
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine
SMILESCCc1ncn(/C(=N/O)C(C)(C)C)n1
InChIInChI=1S/C9H16N4O/c1-5-7-10-6-13(11-7)8(12-14)9(2,3)4/h6,14H,5H2,1-4H3/b12-8+
InChIKeyCLYUJJIRELTODB-XYOKQWHBSA-N
XLogP1.52
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
(NZ)-N-[3-fluoro-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propylidene]hydroxylamine
CID 20528264
N-[3-fluoro-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propylidene]hydroxylamine
CID 140336775
3-(2-Fluoropropan-2-yl)-1-hydroxy-1,2,4-triazole
CID 141163555
5-Ethyl-1-methyl-1,2,4-triazole
CID 18338549
5-Tert-butyl-1-methyl-1,2,4-triazole
CID 18736788
3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
CID 19099688
3-Ethyl-1-hydroxy-1,2,4-triazole
CID 19822784
5-Ethyl-1-hydroxy-1,2,4-triazole
CID 19822785
(NZ)-N-[2-methyl-1-(1,2,4-triazol-1-yl)propylidene]hydroxylamine
CID 20518214
(NZ)-N-[2,2-dimethyl-1-(1,2,4-triazol-1-yl)propylidene]hydroxylamine
CID 20518226
(NZ)-N-[2,2-dimethyl-1-[3-(trichloromethyl)-1,2,4-triazol-1-yl]propylidene]hydroxylamine
CID 20518282

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine (CID 20518312) is (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine is CCc1ncn(/C(=N/O)C(C)(C)C)n1.
What is the InChIKey of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine?
The InChIKey is CLYUJJIRELTODB-XYOKQWHBSA-N. The full InChI is InChI=1S/C9H16N4O/c1-5-7-10-6-13(11-7)8(12-14)9(2,3)4/h6,14H,5H2,1-4H3/b12-8+.
What are the key properties of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine?
(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine has a molecular weight of 196.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-2,2-dimethylpropylidene]hydroxylamine is sourced from PubChem (CID 20518312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).