5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole

C16H25N3 — CID 170231402

IUPAC5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole
SMILESC=C/C(=C\n1nc(C)nc1C=C)C(CCC)CCC
InChIInChI=1S/C16H25N3/c1-6-10-15(11-7-2)14(8-3)12-19-16(9-4)17-13(5)18-19/h8-9,12,15H,3-4,6-7,10-11H2,1-2,5H3/b14-12+
InChIKeyKKCFPNXSJDXARF-WYMLVPIESA-N
MW259.40 g/mol
LogP4.47
Rot. Bonds8

About 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole

5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole (PubChem CID 170231402) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole
PubChem CID170231402
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole
SMILESC=C/C(=C\n1nc(C)nc1C=C)C(CCC)CCC
InChIInChI=1S/C16H25N3/c1-6-10-15(11-7-2)14(8-3)12-19-16(9-4)17-13(5)18-19/h8-9,12,15H,3-4,6-7,10-11H2,1-2,5H3/b14-12+
InChIKeyKKCFPNXSJDXARF-WYMLVPIESA-N
XLogP4.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole (CID 170231402) is 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole is C=C/C(=C\n1nc(C)nc1C=C)C(CCC)CCC.
What is the InChIKey of 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole?
The InChIKey is KKCFPNXSJDXARF-WYMLVPIESA-N. The full InChI is InChI=1S/C16H25N3/c1-6-10-15(11-7-2)14(8-3)12-19-16(9-4)17-13(5)18-19/h8-9,12,15H,3-4,6-7,10-11H2,1-2,5H3/b14-12+.
What are the key properties of 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole?
5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole has a molecular weight of 259.40 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-[(E)-2-ethenyl-3-propylhex-1-enyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 170231402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).