4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole

C13H13ClF3N3S — CID 62401027

IUPAC4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
SMILESFC(F)(F)c1cccc(SCCn2cc(CCCl)nn2)c1
InChIInChI=1S/C13H13ClF3N3S/c14-5-4-11-9-20(19-18-11)6-7-21-12-3-1-2-10(8-12)13(15,16)17/h1-3,8-9H,4-7H2
InChIKeyAANAAGBGCVRPCS-UHFFFAOYSA-N
MW335.78 g/mol
LogP3.87
Rot. Bonds6

About 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole

4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole (PubChem CID 62401027) has the molecular formula C13H13ClF3N3S and a molecular weight of 335.78 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
PubChem CID62401027
Molecular FormulaC13H13ClF3N3S
Molecular Weight335.78 g/mol
Exact Mass335.05
IUPAC Name4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
SMILESFC(F)(F)c1cccc(SCCn2cc(CCCl)nn2)c1
InChIInChI=1S/C13H13ClF3N3S/c14-5-4-11-9-20(19-18-11)6-7-21-12-3-1-2-10(8-12)13(15,16)17/h1-3,8-9H,4-7H2
InChIKeyAANAAGBGCVRPCS-UHFFFAOYSA-N
XLogP3.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[[3-(Trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine
CID 170636581
1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine
CID 170636584
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine
CID 170636598
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine
CID 170636616
1-[2-[4-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethyl]piperidine
CID 170636618
[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
CID 62054273
4-(2-Bromoethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
CID 62394061
2-[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
CID 62399278
4-(Chloromethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
CID 62400076
4-(Chloromethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
CID 62400260
4-(2-Chloroethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
CID 62400861
4-(Chloromethyl)-1-[2-(2-fluorophenyl)sulfanylethyl]triazole
CID 62401006

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole (CID 62401027) is 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole is FC(F)(F)c1cccc(SCCn2cc(CCCl)nn2)c1.
What is the InChIKey of 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
The InChIKey is AANAAGBGCVRPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3S/c14-5-4-11-9-20(19-18-11)6-7-21-12-3-1-2-10(8-12)13(15,16)17/h1-3,8-9H,4-7H2.
What are the key properties of 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole has a molecular weight of 335.78 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole is sourced from PubChem (CID 62401027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).