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

C10H18N4O — CID 20518287

IUPAC(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine
SMILESCCc1ncn(C/C(=N/O)C(C)(C)C)n1
InChIInChI=1S/C10H18N4O/c1-5-9-11-7-14(12-9)6-8(13-15)10(2,3)4/h7,15H,5-6H2,1-4H3/b13-8-
InChIKeyLDKALCKXUPXNIG-JYRVWZFOSA-N
MW210.28 g/mol
LogP1.72
Rot. Bonds3

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

(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine (PubChem CID 20518287) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine
PubChem CID20518287
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine
SMILESCCc1ncn(C/C(=N/O)C(C)(C)C)n1
InChIInChI=1S/C10H18N4O/c1-5-9-11-7-14(12-9)6-8(13-15)10(2,3)4/h7,15H,5-6H2,1-4H3/b13-8-
InChIKeyLDKALCKXUPXNIG-JYRVWZFOSA-N
XLogP1.72
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.72
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-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine (CID 20518287) is (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine is CCc1ncn(C/C(=N/O)C(C)(C)C)n1.
What is the InChIKey of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine?
The InChIKey is LDKALCKXUPXNIG-JYRVWZFOSA-N. The full InChI is InChI=1S/C10H18N4O/c1-5-9-11-7-14(12-9)6-8(13-15)10(2,3)4/h7,15H,5-6H2,1-4H3/b13-8-.
What are the key properties of (NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine?
(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine has a molecular weight of 210.28 g/mol, XLogP of 1.72, 3 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)-3,3-dimethylbutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 20518287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).