ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole

C13H22FN3 — CID 144936994

IUPACethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
SMILESC=C(F)/C=C(\C)C(CC)Cn1cncn1.CC
InChIInChI=1S/C11H16FN3.C2H6/c1-4-11(9(2)5-10(3)12)6-15-8-13-7-14-15;1-2/h5,7-8,11H,3-4,6H2,1-2H3;1-2H3/b9-5+;
InChIKeyXQQKRQWJVGCSAN-SZKNIZGXSA-N
MW239.34 g/mol
LogP3.76
Rot. Bonds5

About ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole

ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole (PubChem CID 144936994) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
PubChem CID144936994
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Nameethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
SMILESC=C(F)/C=C(\C)C(CC)Cn1cncn1.CC
InChIInChI=1S/C11H16FN3.C2H6/c1-4-11(9(2)5-10(3)12)6-15-8-13-7-14-15;1-2/h5,7-8,11H,3-4,6H2,1-2H3;1-2H3/b9-5+;
InChIKeyXQQKRQWJVGCSAN-SZKNIZGXSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.76
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-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
CID 144936995
1-[(4-Methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
CID 122591774
Ethane;1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1,2,4-triazole
CID 141908280
1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole
CID 142134307
1-[(3Z,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]-1,2,4-triazole
CID 145528029
ethane;1-[(E)-2-ethenyl-2-ethyl-3-methylpent-3-enyl]-1,2,4-triazole
CID 145571403
ethane;1-[(3E)-6-methyl-5-methylidenehepta-1,3-dien-4-yl]-1,2,4-triazole
CID 153553452
1-[(3E)-6-methyl-5-methylidenehepta-1,3-dien-4-yl]-1,2,4-triazole
CID 153553453
1-[[(1S,2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylcyclopropyl]methyl]-1,2,4-triazole
CID 173783075
1-(Cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole
CID 139105535
1-[(2-Methylcyclohexa-1,5-dien-1-yl)methyl]-1,2,4-triazole
CID 141908281

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole?
The IUPAC name of ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole (CID 144936994) is ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole.
What is the SMILES notation for ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole?
The canonical SMILES for ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole is C=C(F)/C=C(\C)C(CC)Cn1cncn1.CC.
What is the InChIKey of ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole?
The InChIKey is XQQKRQWJVGCSAN-SZKNIZGXSA-N. The full InChI is InChI=1S/C11H16FN3.C2H6/c1-4-11(9(2)5-10(3)12)6-15-8-13-7-14-15;1-2/h5,7-8,11H,3-4,6H2,1-2H3;1-2H3/b9-5+;.
What are the key properties of ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole?
ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole has a molecular weight of 239.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole is sourced from PubChem (CID 144936994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).