5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole

C13H16F3N3 — CID 141273137

IUPAC5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(n1ncnc1C1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C13H16F3N3/c1-9(2)11(13(14,15)16)19-12(17-8-18-19)10-6-4-3-5-7-10/h4,6-9,11H,3,5H2,1-2H3
InChIKeyOQRCLWGTCDNYNJ-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.77
Rot. Bonds3

About 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole

5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole (PubChem CID 141273137) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole
PubChem CID141273137
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(n1ncnc1C1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C13H16F3N3/c1-9(2)11(13(14,15)16)19-12(17-8-18-19)10-6-4-3-5-7-10/h4,6-9,11H,3,5H2,1-2H3
InChIKeyOQRCLWGTCDNYNJ-UHFFFAOYSA-N
XLogP3.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole with MolForge

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Related Compounds

5-Cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
CID 71014769
5-Cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89912468
6-Fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 150035683
3-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 166919834
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
5-(4-Methylhepta-1,3-dien-2-yl)-1-propan-2-yl-1,2,4-triazole
CID 124024347
1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 129215715
5-Cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
CID 141302367
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-1,2,4-triazole
CID 143921755
3-Cyclohexa-1,5-dien-1-yl-4-methyl-1,2,4-triazole;ethane
CID 143936249
5-[(3E)-4-methylhepta-1,3-dien-2-yl]-1-propan-2-yl-1,2,4-triazole
CID 144159849
3-[(2Z)-hexa-2,5-dien-3-yl]-4-propan-2-yl-1,2,4-triazole
CID 146515129

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole (CID 141273137) is 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole is CC(C)C(n1ncnc1C1=CCCC=C1)C(F)(F)F.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole?
The InChIKey is OQRCLWGTCDNYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-9(2)11(13(14,15)16)19-12(17-8-18-19)10-6-4-3-5-7-10/h4,6-9,11H,3,5H2,1-2H3.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole?
5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole has a molecular weight of 271.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 141273137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).