2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol

C17H14F3N3OS — CID 155568158

IUPAC2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol
SMILESFC(F)(F)c1ccc(-n2cc(COCc3ccccc3S)nn2)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)13-5-7-15(8-6-13)23-9-14(21-22-23)11-24-10-12-3-1-2-4-16(12)25/h1-9,25H,10-11H2
InChIKeyWEBLMWITIGIBPU-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.29
Rot. Bonds5

About 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol

2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol (PubChem CID 155568158) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol
PubChem CID155568158
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol
SMILESFC(F)(F)c1ccc(-n2cc(COCc3ccccc3S)nn2)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)13-5-7-15(8-6-13)23-9-14(21-22-23)11-24-10-12-3-1-2-4-16(12)25/h1-9,25H,10-11H2
InChIKeyWEBLMWITIGIBPU-UHFFFAOYSA-N
XLogP4.29
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol (CID 155568158) is 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol is FC(F)(F)c1ccc(-n2cc(COCc3ccccc3S)nn2)cc1.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol?
The InChIKey is WEBLMWITIGIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-17(19,20)13-5-7-15(8-6-13)23-9-14(21-22-23)11-24-10-12-3-1-2-4-16(12)25/h1-9,25H,10-11H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol?
2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol has a molecular weight of 365.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxymethyl]benzenethiol is sourced from PubChem (CID 155568158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).