2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine

C8H8N4O — CID 90741695

IUPAC2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine
SMILES[H]/N=C/Cc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C8H8N4O/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6/h1-2,4-5,9H,3H2,(H,10,11,12)/b9-4+
InChIKeyCVLKTSQEBGBSRZ-RUDMXATFSA-N
MW176.18 g/mol
LogP1.26
Rot. Bonds3

About 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine

2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine (PubChem CID 90741695) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine
PubChem CID90741695
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine
SMILES[H]/N=C/Cc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C8H8N4O/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6/h1-2,4-5,9H,3H2,(H,10,11,12)/b9-4+
InChIKeyCVLKTSQEBGBSRZ-RUDMXATFSA-N
XLogP1.26
TPSA78.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine?
The IUPAC name of 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine (CID 90741695) is 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine.
What is the SMILES notation for 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine?
The canonical SMILES for 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine is [H]/N=C/Cc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine?
The InChIKey is CVLKTSQEBGBSRZ-RUDMXATFSA-N. The full InChI is InChI=1S/C8H8N4O/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6/h1-2,4-5,9H,3H2,(H,10,11,12)/b9-4+.
What are the key properties of 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine?
2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine has a molecular weight of 176.18 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine is sourced from PubChem (CID 90741695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).