3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane

C13H22F3N3 — CID 178136820

IUPAC3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane
SMILESCC.CC/C=C\C(=C/C1=C(C)N(C)NN1)C(F)(F)F
InChIInChI=1S/C11H16F3N3.C2H6/c1-4-5-6-9(11(12,13)14)7-10-8(2)17(3)16-15-10;1-2/h5-7,15-16H,4H2,1-3H3;1-2H3/b6-5-,9-7+;
InChIKeyCDWJZJRUFZFNEO-HMERWLGPSA-N
MW277.33 g/mol
LogP3.65
Rot. Bonds3

About 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane

3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane (PubChem CID 178136820) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane.

Molecular Properties

Compound Name3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane
PubChem CID178136820
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane
SMILESCC.CC/C=C\C(=C/C1=C(C)N(C)NN1)C(F)(F)F
InChIInChI=1S/C11H16F3N3.C2H6/c1-4-5-6-9(11(12,13)14)7-10-8(2)17(3)16-15-10;1-2/h5-7,15-16H,4H2,1-3H3;1-2H3/b6-5-,9-7+;
InChIKeyCDWJZJRUFZFNEO-HMERWLGPSA-N
XLogP3.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole
CID 121277551
4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole
CID 129041434
(2E,4E,6E)-4-[amino(methyl)amino]-6-(trifluoromethyl)octa-2,4,6-trien-3-amine
CID 134239276
(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine
CID 137447313
ethane;[(2E,4E)-6-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]hydrazine
CID 143772148
3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136812
ethane;3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136839
(Z)-1-[amino-[(2E,4Z)-hepta-2,4-dien-3-yl]amino]-3,3-difluoroprop-1-en-2-amine
CID 143410207
3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136821
(Z)-1-[amino-[(2E,4Z)-hepta-2,4-dien-3-yl]amino]-3,3-difluoroprop-1-en-2-amine;ethane
CID 143410206
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
CID 145318049
2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]-1,3-dihydropyrazole
CID 173988093

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane?
The IUPAC name of 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane (CID 178136820) is 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane.
What is the SMILES notation for 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane?
The canonical SMILES for 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane is CC.CC/C=C\C(=C/C1=C(C)N(C)NN1)C(F)(F)F.
What is the InChIKey of 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane?
The InChIKey is CDWJZJRUFZFNEO-HMERWLGPSA-N. The full InChI is InChI=1S/C11H16F3N3.C2H6/c1-4-5-6-9(11(12,13)14)7-10-8(2)17(3)16-15-10;1-2/h5-7,15-16H,4H2,1-3H3;1-2H3/b6-5-,9-7+;.
What are the key properties of 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane?
3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane has a molecular weight of 277.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane is sourced from PubChem (CID 178136820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).