5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H18F3N3O — CID 164631991

IUPAC5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc([C@H]2CCOC(C)(C)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-8-16-10(18(17-8)7-12(13,14)15)9-4-5-19-11(2,3)6-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeySJGDVLILNSMBDK-VIFPVBQESA-N
MW277.29 g/mol
LogP2.82
Rot. Bonds2

About 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 164631991) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID164631991
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc([C@H]2CCOC(C)(C)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-8-16-10(18(17-8)7-12(13,14)15)9-4-5-19-11(2,3)6-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeySJGDVLILNSMBDK-VIFPVBQESA-N
XLogP2.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole with MolForge

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Related Compounds

1-methyl-4-{[5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
CID 72862934
3-Methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole
CID 123330123
5-[(methylthio)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72853709
1-methyl-4-[[5-[[(3S)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436681
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
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
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-2-yl)piperidine
CID 132363034
8-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-oxa-8-azaspiro[5.5]undecane
CID 138001821
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-(oxolan-3-yl)piperidine
CID 154799175
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine
CID 154801709
1,3-Dimethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 146512062

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 164631991) is 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nc([C@H]2CCOC(C)(C)C2)n(CC(F)(F)F)n1.
What is the InChIKey of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is SJGDVLILNSMBDK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8-16-10(18(17-8)7-12(13,14)15)9-4-5-19-11(2,3)6-9/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 277.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 164631991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).