ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole

C14H23N3 — CID 145001229

IUPACethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C=C(/C=C)n1cnnc1.CC.CC
InChIInChI=1S/C10H11N3.2C2H6/c1-3-5-6-7-10(4-2)13-8-11-12-9-13;2*1-2/h3-9H,1-2H2;2*1-2H3/b6-5-,10-7+;;
InChIKeyLXBKCGMUURWKFJ-FANFBDPASA-N
MW233.36 g/mol
LogP4.10
Rot. Bonds4

About ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole

ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole (PubChem CID 145001229) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
PubChem CID145001229
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Nameethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C=C(/C=C)n1cnnc1.CC.CC
InChIInChI=1S/C10H11N3.2C2H6/c1-3-5-6-7-10(4-2)13-8-11-12-9-13;2*1-2/h3-9H,1-2H2;2*1-2H3/b6-5-,10-7+;;
InChIKeyLXBKCGMUURWKFJ-FANFBDPASA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 54.10
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

4-But-2-enyl-1,2,4-triazole
CID 54402800
(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine
CID 88948708
4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 88966694
1-But-2-en-2-yl-1,2,4-triazole
CID 91340309
1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771
1-[1-Ethenyl-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)penta-1,3-dienyl]-4-methyl-1,2,4-triazol-4-ium
CID 123732539
1-(5-Methylhexa-2,4-dien-2-yl)-1,2,4-triazole
CID 123897256
1-Hepta-2,4-dien-3-yl-1,2,4-triazole
CID 123947835
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 130436682
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 139437223

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
The IUPAC name of ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole (CID 145001229) is ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole.
What is the SMILES notation for ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
The canonical SMILES for ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole is C=C/C=C\C=C(/C=C)n1cnnc1.CC.CC.
What is the InChIKey of ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
The InChIKey is LXBKCGMUURWKFJ-FANFBDPASA-N. The full InChI is InChI=1S/C10H11N3.2C2H6/c1-3-5-6-7-10(4-2)13-8-11-12-9-13;2*1-2/h3-9H,1-2H2;2*1-2H3/b6-5-,10-7+;;.
What are the key properties of ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole has a molecular weight of 233.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole is sourced from PubChem (CID 145001229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).