3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole

C12H18F3N3 — CID 178136812

IUPAC3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
SMILESCC/C=C\C(=C/C1=C(C)N(CC)NN1)C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-4-6-7-10(12(13,14)15)8-11-9(3)18(5-2)17-16-11/h6-8,16-17H,4-5H2,1-3H3/b7-6-,10-8+
InChIKeyMAVWJCBXVAQWLO-VAAURPRASA-N
MW261.29 g/mol
LogP3.02
Rot. Bonds4

About 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole

3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole (PubChem CID 178136812) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
PubChem CID178136812
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
SMILESCC/C=C\C(=C/C1=C(C)N(CC)NN1)C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-4-6-7-10(12(13,14)15)8-11-9(3)18(5-2)17-16-11/h6-8,16-17H,4-5H2,1-3H3/b7-6-,10-8+
InChIKeyMAVWJCBXVAQWLO-VAAURPRASA-N
XLogP3.02
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.02
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

(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
3-Cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane
CID 143926110
3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane
CID 178136820
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-Cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole
CID 143926111
3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136821
(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine
CID 138535091
ethane;5-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydro-1H-pyrazole
CID 142966097
(Z)-1-[amino-[(2E,4Z)-hepta-2,4-dien-3-yl]amino]-3,3-difluoroprop-1-en-2-amine;ethane
CID 143410206
2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]-1,3-dihydropyrazole
CID 173988093
5-Prop-1-en-2-yl-3,4-bis(prop-2-enyl)-1,2-dihydrotriazole
CID 11321452

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole?
The IUPAC name of 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole (CID 178136812) is 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole.
What is the SMILES notation for 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole?
The canonical SMILES for 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole is CC/C=C\C(=C/C1=C(C)N(CC)NN1)C(F)(F)F.
What is the InChIKey of 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole?
The InChIKey is MAVWJCBXVAQWLO-VAAURPRASA-N. The full InChI is InChI=1S/C12H18F3N3/c1-4-6-7-10(12(13,14)15)8-11-9(3)18(5-2)17-16-11/h6-8,16-17H,4-5H2,1-3H3/b7-6-,10-8+.
What are the key properties of 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole?
3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole has a molecular weight of 261.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole is sourced from PubChem (CID 178136812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).