5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C11H16F3N3OS — CID 72853709

IUPAC5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCSCc1nc(C2CCOCC2)nn1CC(F)(F)F
InChIInChI=1S/C11H16F3N3OS/c1-19-6-9-15-10(8-2-4-18-5-3-8)16-17(9)7-11(12,13)14/h8H,2-7H2,1H3
InChIKeyHRYVLFVPDFCPCX-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.60
Rot. Bonds4

About 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72853709) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72853709
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCSCc1nc(C2CCOCC2)nn1CC(F)(F)F
InChIInChI=1S/C11H16F3N3OS/c1-19-6-9-15-10(8-2-4-18-5-3-8)16-17(9)7-11(12,13)14/h8H,2-7H2,1H3
InChIKeyHRYVLFVPDFCPCX-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
CID 72929314
5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72917589
3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72929684
3-cyclopropyl-1,5-diethyl-1,2,4-triazole
CID 134468971
3,5-dicyclopropyl-1-(2-methylsulfanylethyl)-1,2,4-triazole
CID 86792642
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
(R)-cyclohexyl-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]methanol
CID 74232900
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
CID 166598801
(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methanamine
CID 62720360
2-[3-(oxan-4-yl)-5-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 163309210
1,1,1-trifluoro-3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65334470

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72853709) is 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CSCc1nc(C2CCOCC2)nn1CC(F)(F)F.
What is the InChIKey of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is HRYVLFVPDFCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-19-6-9-15-10(8-2-4-18-5-3-8)16-17(9)7-11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 295.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72853709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).