3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole

C11H18F3N3O — CID 123330123

IUPAC3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole
SMILESCc1ncn(C(C)C(C)CC(C)OC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-7(5-8(2)18-11(12,13)14)9(3)17-6-15-10(4)16-17/h6-9H,5H2,1-4H3
InChIKeyIQZBLJLZXJIQLY-UHFFFAOYSA-N
MW265.28 g/mol
LogP3.10
Rot. Bonds5

About 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole

3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole (PubChem CID 123330123) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole
PubChem CID123330123
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole
SMILESCc1ncn(C(C)C(C)CC(C)OC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-7(5-8(2)18-11(12,13)14)9(3)17-6-15-10(4)16-17/h6-9H,5H2,1-4H3
InChIKeyIQZBLJLZXJIQLY-UHFFFAOYSA-N
XLogP3.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 164631991
4-Fluoro-4-(methoxymethyl)-5-(2-methyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 103392373
4-Fluoro-4-(methoxymethyl)-5-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-1-amine
CID 103392382
4-Fluoro-4-(methoxymethyl)-5-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-1-amine
CID 103392484
1-(4,4-Difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 105107851
6,6,6-Trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol
CID 116535796
5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131932754
5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131945334
3-Methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 65604521
3-Ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 65604916
3-Methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol
CID 65606530
4-Methyl-5-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 65617411

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole (CID 123330123) is 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole is Cc1ncn(C(C)C(C)CC(C)OC(F)(F)F)n1.
What is the InChIKey of 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole?
The InChIKey is IQZBLJLZXJIQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-7(5-8(2)18-11(12,13)14)9(3)17-6-15-10(4)16-17/h6-9H,5H2,1-4H3.
What are the key properties of 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole?
3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole has a molecular weight of 265.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 123330123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).