3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C17H20F3N3S — CID 17303270

IUPAC3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(SCc2cccc(C(F)(F)F)c2)nnc1C1CCCCC1
InChIInChI=1S/C17H20F3N3S/c1-23-15(13-7-3-2-4-8-13)21-22-16(23)24-11-12-6-5-9-14(10-12)17(18,19)20/h5-6,9-10,13H,2-4,7-8,11H2,1H3
InChIKeyPLKIDQZJAZYITQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.17
Rot. Bonds4

About 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 17303270) has the molecular formula C17H20F3N3S and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID17303270
Molecular FormulaC17H20F3N3S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(SCc2cccc(C(F)(F)F)c2)nnc1C1CCCCC1
InChIInChI=1S/C17H20F3N3S/c1-23-15(13-7-3-2-4-8-13)21-22-16(23)24-11-12-6-5-9-14(10-12)17(18,19)20/h5-6,9-10,13H,2-4,7-8,11H2,1H3
InChIKeyPLKIDQZJAZYITQ-UHFFFAOYSA-N
XLogP5.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 17303270) is 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is PLKIDQZJAZYITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3S/c1-23-15(13-7-3-2-4-8-13)21-22-16(23)24-11-12-6-5-9-14(10-12)17(18,19)20/h5-6,9-10,13H,2-4,7-8,11H2,1H3.
What are the key properties of 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 355.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17303270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).