5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C17H9ClF7N3S — CID 2743172

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1n[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H9ClF7N3S/c18-12-2-1-3-13(19)11(12)7-29-15-26-14(27-28-15)8-4-9(16(20,21)22)6-10(5-8)17(23,24)25/h1-6H,7H2,(H,26,27,28)
InChIKeyRAXFKIGZOAGZOG-UHFFFAOYSA-N
MW455.79 g/mol
LogP6.59
Rot. Bonds4

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 2743172) has the molecular formula C17H9ClF7N3S and a molecular weight of 455.79 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID2743172
Molecular FormulaC17H9ClF7N3S
Molecular Weight455.79 g/mol
Exact Mass455.01
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1n[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H9ClF7N3S/c18-12-2-1-3-13(19)11(12)7-29-15-26-14(27-28-15)8-4-9(16(20,21)22)6-10(5-8)17(23,24)25/h1-6H,7H2,(H,26,27,28)
InChIKeyRAXFKIGZOAGZOG-UHFFFAOYSA-N
XLogP6.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.79
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole with MolForge

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Related Compounds

3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide
CID 16030220
5-(2-Chlorophenyl)-3-(methylsulfanyl)-1H-1,2,4-triazole
CID 12571200
5-(2-Chlorophenyl)-3-(ethylsulfanyl)-1H-1,2,4-triazole
CID 20481214
N-[(2-Chlorophenyl)methyl]-2-{[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 16030260
5-(4-chlorophenyl)-3-ethylsulfanyl-1H-1,2,4-triazole
CID 966870
3-(benzylsulfanyl)-5-phenyl-4H-1,2,4-triazole
CID 748122
3-(2-chlorophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 866329
3-[(2-Chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 990813
3-(4-Chlorophenyl)-5-((4-fluorobenzyl)thio)-4H-1,2,4-triazol-4-amine
CID 938081
3-(3-Chlorophenyl)-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-4-amine
CID 938114
3-(2,4-Dichlorophenyl)-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-4-ylamine
CID 1956678

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 2743172) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1cccc(Cl)c1CSc1n[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is RAXFKIGZOAGZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF7N3S/c18-12-2-1-3-13(19)11(12)7-29-15-26-14(27-28-15)8-4-9(16(20,21)22)6-10(5-8)17(23,24)25/h1-6H,7H2,(H,26,27,28).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 455.79 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2743172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).