[5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane

C9H16N4 — CID 143900476

IUPAC[5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane
SMILESCC.[H]/N=C/c1n[nH]nc1/C=C\CC
InChIInChI=1S/C7H10N4.C2H6/c1-2-3-4-6-7(5-8)10-11-9-6;1-2/h3-5,8H,2H2,1H3,(H,9,10,11);1-2H3/b4-3-,8-5+;
InChIKeySLNXWMOCMPLYFR-NEAARWFISA-N
MW180.25 g/mol
LogP2.25
Rot. Bonds3

About [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane

[5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane (PubChem CID 143900476) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane.

Molecular Properties

Compound Name[5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane
PubChem CID143900476
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name[5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane
SMILESCC.[H]/N=C/c1n[nH]nc1/C=C\CC
InChIInChI=1S/C7H10N4.C2H6/c1-2-3-4-6-7(5-8)10-11-9-6;1-2/h3-5,8H,2H2,1H3,(H,9,10,11);1-2H3/b4-3-,8-5+;
InChIKeySLNXWMOCMPLYFR-NEAARWFISA-N
XLogP2.25
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane?
The IUPAC name of [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane (CID 143900476) is [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane.
What is the SMILES notation for [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane?
The canonical SMILES for [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane is CC.[H]/N=C/c1n[nH]nc1/C=C\CC.
What is the InChIKey of [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane?
The InChIKey is SLNXWMOCMPLYFR-NEAARWFISA-N. The full InChI is InChI=1S/C7H10N4.C2H6/c1-2-3-4-6-7(5-8)10-11-9-6;1-2/h3-5,8H,2H2,1H3,(H,9,10,11);1-2H3/b4-3-,8-5+;.
What are the key properties of [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane?
[5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane has a molecular weight of 180.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-but-1-enyl]-2H-triazol-4-yl]methanimine;ethane is sourced from PubChem (CID 143900476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).