(NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine

C7H10N4O — CID 172640558

IUPAC(NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine
SMILESCn1nc(/C=N/O)nc1C1CC1
InChIInChI=1S/C7H10N4O/c1-11-7(5-2-3-5)9-6(10-11)4-8-12/h4-5,12H,2-3H2,1H3/b8-4+
InChIKeyMGNAJDOUEHTKBQ-XBXARRHUSA-N
MW166.18 g/mol
LogP0.50
Rot. Bonds2

About (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine

(NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine (PubChem CID 172640558) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine
PubChem CID172640558
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name(NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine
SMILESCn1nc(/C=N/O)nc1C1CC1
InChIInChI=1S/C7H10N4O/c1-11-7(5-2-3-5)9-6(10-11)4-8-12/h4-5,12H,2-3H2,1H3/b8-4+
InChIKeyMGNAJDOUEHTKBQ-XBXARRHUSA-N
XLogP0.50
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.50
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-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine (CID 172640558) is (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine is Cn1nc(/C=N/O)nc1C1CC1.
What is the InChIKey of (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine?
The InChIKey is MGNAJDOUEHTKBQ-XBXARRHUSA-N. The full InChI is InChI=1S/C7H10N4O/c1-11-7(5-2-3-5)9-6(10-11)4-8-12/h4-5,12H,2-3H2,1H3/b8-4+.
What are the key properties of (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine?
(NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine has a molecular weight of 166.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methylidene]hydroxylamine is sourced from PubChem (CID 172640558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).