(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine

C8H14N4O — CID 88747848

IUPAC(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine
SMILESCC(C)(C)/C(Cn1cnnc1)=N\O
InChIInChI=1S/C8H14N4O/c1-8(2,3)7(11-13)4-12-5-9-10-6-12/h5-6,13H,4H2,1-3H3/b11-7-
InChIKeyHMXCHZSDTHMQLQ-XFFZJAGNSA-N
MW182.23 g/mol
LogP1.15
Rot. Bonds2

About (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine (PubChem CID 88747848) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine
PubChem CID88747848
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine
SMILESCC(C)(C)/C(Cn1cnnc1)=N\O
InChIInChI=1S/C8H14N4O/c1-8(2,3)7(11-13)4-12-5-9-10-6-12/h5-6,13H,4H2,1-3H3/b11-7-
InChIKeyHMXCHZSDTHMQLQ-XFFZJAGNSA-N
XLogP1.15
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 51.15
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-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine (CID 88747848) is (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine is CC(C)(C)/C(Cn1cnnc1)=N\O.
What is the InChIKey of (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is HMXCHZSDTHMQLQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,3)7(11-13)4-12-5-9-10-6-12/h5-6,13H,4H2,1-3H3/b11-7-.
What are the key properties of (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 182.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 88747848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).