(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine

C9H16N4O2 — CID 171983612

IUPAC(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
SMILESCCC(C)(OC)/C(Cn1cncn1)=N/O
InChIInChI=1S/C9H16N4O2/c1-4-9(2,15-3)8(12-14)5-13-7-10-6-11-13/h6-7,14H,4-5H2,1-3H3/b12-8+
InChIKeyWCZKSTPNNDATOT-XYOKQWHBSA-N
MW212.25 g/mol
LogP0.92
Rot. Bonds5

About (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine

(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine (PubChem CID 171983612) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
PubChem CID171983612
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
SMILESCCC(C)(OC)/C(Cn1cncn1)=N/O
InChIInChI=1S/C9H16N4O2/c1-4-9(2,15-3)8(12-14)5-13-7-10-6-11-13/h6-7,14H,4-5H2,1-3H3/b12-8+
InChIKeyWCZKSTPNNDATOT-XYOKQWHBSA-N
XLogP0.92
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88748640
(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88747139
N'-hydroxy-2-(1,2,4-triazol-1-yl)ethanimidamide
CID 6285578
1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole
CID 123787959
methyl 2-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetate
CID 55148837
(NE)-N-(3-methoxy-3-methylpentan-2-ylidene)hydroxylamine
CID 10606878
2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
CID 62817557
(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine
CID 172961635
1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
CID 23574302
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 81487195
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052
2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
CID 113308433

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine (CID 171983612) is (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine is CCC(C)(OC)/C(Cn1cncn1)=N/O.
What is the InChIKey of (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine?
The InChIKey is WCZKSTPNNDATOT-XYOKQWHBSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-9(2,15-3)8(12-14)5-13-7-10-6-11-13/h6-7,14H,4-5H2,1-3H3/b12-8+.
What are the key properties of (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine?
(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine has a molecular weight of 212.25 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine is sourced from PubChem (CID 171983612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).