3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole

C17H13ClF3N3S — CID 16678489

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole
SMILESCSc1ccccc1Cn1cnnc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H13ClF3N3S/c1-25-14-8-3-2-5-11(14)9-24-10-22-23-16(24)12-6-4-7-13(15(12)18)17(19,20)21/h2-8,10H,9H2,1H3
InChIKeyXUEAROJZGYXFSS-UHFFFAOYSA-N
MW383.83 g/mol
LogP5.39
Rot. Bonds4

About 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole

3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole (PubChem CID 16678489) has the molecular formula C17H13ClF3N3S and a molecular weight of 383.83 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole
PubChem CID16678489
Molecular FormulaC17H13ClF3N3S
Molecular Weight383.83 g/mol
Exact Mass383.05
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole
SMILESCSc1ccccc1Cn1cnnc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H13ClF3N3S/c1-25-14-8-3-2-5-11(14)9-24-10-22-23-16(24)12-6-4-7-13(15(12)18)17(19,20)21/h2-8,10H,9H2,1H3
InChIKeyXUEAROJZGYXFSS-UHFFFAOYSA-N
XLogP5.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole (CID 16678489) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole is CSc1ccccc1Cn1cnnc1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole?
The InChIKey is XUEAROJZGYXFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3S/c1-25-14-8-3-2-5-11(14)9-24-10-22-23-16(24)12-6-4-7-13(15(12)18)17(19,20)21/h2-8,10H,9H2,1H3.
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole?
3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole has a molecular weight of 383.83 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylsulfanylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 16678489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).