4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole

C17H14F3N3S — CID 139593838

IUPAC4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
SMILESFC(F)(F)c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1
InChIInChI=1S/C17H14F3N3S/c18-17(19,20)14-8-6-13(7-9-14)10-23-11-15(21-22-23)12-24-16-4-2-1-3-5-16/h1-9,11H,10,12H2
InChIKeyKZTBJKMZKRZXSN-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.64
Rot. Bonds5

About 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole

4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole (PubChem CID 139593838) has the molecular formula C17H14F3N3S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole.

Molecular Properties

Compound Name4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
PubChem CID139593838
Molecular FormulaC17H14F3N3S
Molecular Weight349.38 g/mol
Exact Mass349.09
IUPAC Name4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
SMILESFC(F)(F)c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1
InChIInChI=1S/C17H14F3N3S/c18-17(19,20)14-8-6-13(7-9-14)10-23-11-15(21-22-23)12-24-16-4-2-1-3-5-16/h1-9,11H,10,12H2
InChIKeyKZTBJKMZKRZXSN-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The IUPAC name of 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole (CID 139593838) is 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole.
What is the SMILES notation for 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The canonical SMILES for 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole is FC(F)(F)c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1.
What is the InChIKey of 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The InChIKey is KZTBJKMZKRZXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3S/c18-17(19,20)14-8-6-13(7-9-14)10-23-11-15(21-22-23)12-24-16-4-2-1-3-5-16/h1-9,11H,10,12H2.
What are the key properties of 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole has a molecular weight of 349.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylsulfanylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole is sourced from PubChem (CID 139593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).