ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine

C16H28N4 — CID 177049818

IUPACethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine
SMILESC/C=N/C=C\C(=C/C)c1nc(C(C)C)n(CC)n1.CC
InChIInChI=1S/C14H22N4.C2H6/c1-6-12(9-10-15-7-2)13-16-14(11(4)5)18(8-3)17-13;1-2/h6-7,9-11H,8H2,1-5H3;1-2H3/b10-9-,12-6+,15-7+;
InChIKeyOGOWKOZXDFPQSL-MESUQOAVSA-N
MW276.43 g/mol
LogP4.46
Rot. Bonds5

About ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine

ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine (PubChem CID 177049818) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Nameethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine
PubChem CID177049818
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Nameethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine
SMILESC/C=N/C=C\C(=C/C)c1nc(C(C)C)n(CC)n1.CC
InChIInChI=1S/C14H22N4.C2H6/c1-6-12(9-10-15-7-2)13-16-14(11(4)5)18(8-3)17-13;1-2/h6-7,9-11H,8H2,1-5H3;1-2H3/b10-9-,12-6+,15-7+;
InChIKeyOGOWKOZXDFPQSL-MESUQOAVSA-N
XLogP4.46
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[2-[(E)-(2,5-dimethyl-1,2,4-triazol-3-yl)iminomethyl]cyclopenta-2,4-dien-1-ylidene]-N,N-dimethylmethanamine
CID 11128512
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
7-methyl-2-propan-2-yl-7H-[1,2,4]triazolo[1,5-a]azepine
CID 132095364
N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 137413514
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole
CID 143045755
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 143333574
(1E)-N-[2-[(1E,3E)-3-ethenylhepta-1,3-dienyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methanimidoyl chloride
CID 144064776
1-[(Z)-but-1-enyl]-3-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 144122649
ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 144540135
ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole
CID 144869900
2,6-dimethyl-6H-[1,2,4]triazolo[1,5-a][1,3]diazepine;ethane
CID 145675768

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine?
The IUPAC name of ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine (CID 177049818) is ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine.
What is the SMILES notation for ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine?
The canonical SMILES for ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine is C/C=N/C=C\C(=C/C)c1nc(C(C)C)n(CC)n1.CC.
What is the InChIKey of ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine?
The InChIKey is OGOWKOZXDFPQSL-MESUQOAVSA-N. The full InChI is InChI=1S/C14H22N4.C2H6/c1-6-12(9-10-15-7-2)13-16-14(11(4)5)18(8-3)17-13;1-2/h6-7,9-11H,8H2,1-5H3;1-2H3/b10-9-,12-6+,15-7+;.
What are the key properties of ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine?
ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine has a molecular weight of 276.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z,3E)-3-(1-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)penta-1,3-dienyl]ethanimine is sourced from PubChem (CID 177049818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).