1-[(4E)-4-methoxyiminobutyl]triazol-4-amine

C7H13N5O — CID 162529995

IUPAC1-[(4E)-4-methoxyiminobutyl]triazol-4-amine
SMILESCO/N=C/CCCn1cc(N)nn1
InChIInChI=1S/C7H13N5O/c1-13-9-4-2-3-5-12-6-7(8)10-11-12/h4,6H,2-3,5,8H2,1H3/b9-4+
InChIKeyDIVIWJXYGMTKLF-RUDMXATFSA-N
MW183.22 g/mol
LogP0.27
Rot. Bonds5

About 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine

1-[(4E)-4-methoxyiminobutyl]triazol-4-amine (PubChem CID 162529995) has the molecular formula C7H13N5O and a molecular weight of 183.22 g/mol. Its IUPAC name is 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(4E)-4-methoxyiminobutyl]triazol-4-amine
PubChem CID162529995
Molecular FormulaC7H13N5O
Molecular Weight183.22 g/mol
Exact Mass183.11
IUPAC Name1-[(4E)-4-methoxyiminobutyl]triazol-4-amine
SMILESCO/N=C/CCCn1cc(N)nn1
InChIInChI=1S/C7H13N5O/c1-13-9-4-2-3-5-12-6-7(8)10-11-12/h4,6H,2-3,5,8H2,1H3/b9-4+
InChIKeyDIVIWJXYGMTKLF-RUDMXATFSA-N
XLogP0.27
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine?
The IUPAC name of 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine (CID 162529995) is 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine.
What is the SMILES notation for 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine?
The canonical SMILES for 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine is CO/N=C/CCCn1cc(N)nn1.
What is the InChIKey of 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine?
The InChIKey is DIVIWJXYGMTKLF-RUDMXATFSA-N. The full InChI is InChI=1S/C7H13N5O/c1-13-9-4-2-3-5-12-6-7(8)10-11-12/h4,6H,2-3,5,8H2,1H3/b9-4+.
What are the key properties of 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine?
1-[(4E)-4-methoxyiminobutyl]triazol-4-amine has a molecular weight of 183.22 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-methoxyiminobutyl]triazol-4-amine is sourced from PubChem (CID 162529995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).