ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole

C10H17N3 — CID 143148585

IUPACethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
SMILESC=C/C(=C\C)Cn1cncn1.CC
InChIInChI=1S/C8H11N3.C2H6/c1-3-8(4-2)5-11-7-9-6-10-11;1-2/h3-4,6-7H,1,5H2,2H3;1-2H3/b8-4+;
InChIKeyTYEICLPDUYTYEV-ZFXMFRGYSA-N
MW179.27 g/mol
LogP2.44
Rot. Bonds3

About ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole

ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole (PubChem CID 143148585) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
PubChem CID143148585
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Nameethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
SMILESC=C/C(=C\C)Cn1cncn1.CC
InChIInChI=1S/C8H11N3.C2H6/c1-3-8(4-2)5-11-7-9-6-10-11;1-2/h3-4,6-7H,1,5H2,2H3;1-2H3/b8-4+;
InChIKeyTYEICLPDUYTYEV-ZFXMFRGYSA-N
XLogP2.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(But-3-en-1-yl)-1H-1,2,4-triazole
CID 11147711
1-[(E)-but-2-enyl]-1,2,4-triazole
CID 12591949
1-(2-Methylprop-2-enyl)-1,2,4-triazole
CID 13133624
1-(3,3-Dimethyl-2-methylidenebutyl)-1,2,4-triazole
CID 19813964
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255
1-(2-Buten-1-yl)-1H-1,2,4-triazole
CID 78951339
1-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-1,2,4-triazole
CID 89337030
1-(5-Methylhexa-1,5-dien-3-yl)-1,2,4-triazole
CID 91429396
1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
CID 118349332
1-[(4-Methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
CID 122591774
1-[(2-Bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole
CID 123813833
1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
CID 126590348

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
The IUPAC name of ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole (CID 143148585) is ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole.
What is the SMILES notation for ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
The canonical SMILES for ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole is C=C/C(=C\C)Cn1cncn1.CC.
What is the InChIKey of ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
The InChIKey is TYEICLPDUYTYEV-ZFXMFRGYSA-N. The full InChI is InChI=1S/C8H11N3.C2H6/c1-3-8(4-2)5-11-7-9-6-10-11;1-2/h3-4,6-7H,1,5H2,2H3;1-2H3/b8-4+;.
What are the key properties of ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole has a molecular weight of 179.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole is sourced from PubChem (CID 143148585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).