[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane

C16H26N4 — CID 143344509

IUPAC[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
SMILESC=CC(=C)/C=C(\C(=C)CC)n1nc(CN)nc1C.CC
InChIInChI=1S/C14H20N4.C2H6/c1-6-10(3)8-13(11(4)7-2)18-12(5)16-14(9-15)17-18;1-2/h6,8H,1,3-4,7,9,15H2,2,5H3;1-2H3/b13-8-;
InChIKeyLJIHSEDJVSOOPP-MGAWDJABSA-N
MW274.41 g/mol
LogP3.62
Rot. Bonds6

About [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane

[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane (PubChem CID 143344509) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane.

Molecular Properties

Compound Name[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
PubChem CID143344509
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
SMILESC=CC(=C)/C=C(\C(=C)CC)n1nc(CN)nc1C.CC
InChIInChI=1S/C14H20N4.C2H6/c1-6-10(3)8-13(11(4)7-2)18-12(5)16-14(9-15)17-18;1-2/h6,8H,1,3-4,7,9,15H2,2,5H3;1-2H3/b13-8-;
InChIKeyLJIHSEDJVSOOPP-MGAWDJABSA-N
XLogP3.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
CID 138665854
(Z,1E)-5-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]-1-cyclohexa-2,4-dien-1-ylidene-2-methylpent-2-en-3-amine
CID 139459227
3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole
CID 142902860
(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine
CID 143995021
(3E)-3-[(5E,6E)-6-ethylidene-8-methyl-5-prop-2-enylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-methylhexa-3,5-dien-2-imine
CID 144548803
1-[1-[4-(2-Aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane
CID 145426366
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 143344510
(Z)-2-N-(5-cyclohepta-1,4,6-trien-1-yl-2-methyl-1,2,4-triazol-3-yl)-1-N-ethylbut-2-ene-1,2-diamine
CID 143995155
1-[1-[4-(2-Aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine
CID 145426367

Frequently Asked Questions

What is the IUPAC name of [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane?
The IUPAC name of [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane (CID 143344509) is [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane.
What is the SMILES notation for [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane?
The canonical SMILES for [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane is C=CC(=C)/C=C(\C(=C)CC)n1nc(CN)nc1C.CC.
What is the InChIKey of [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane?
The InChIKey is LJIHSEDJVSOOPP-MGAWDJABSA-N. The full InChI is InChI=1S/C14H20N4.C2H6/c1-6-10(3)8-13(11(4)7-2)18-12(5)16-14(9-15)17-18;1-2/h6,8H,1,3-4,7,9,15H2,2,5H3;1-2H3/b13-8-;.
What are the key properties of [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane?
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane has a molecular weight of 274.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane is sourced from PubChem (CID 143344509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).