3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

C17H15ClF3N3OS2 — CID 57475335

IUPAC3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1scc(C)c1Cl
InChIInChI=1S/C17H15ClF3N3OS2/c1-3-24-15(14-13(18)10(2)8-26-14)22-23-16(24)27-9-11-5-4-6-12(7-11)25-17(19,20)21/h4-8H,3,9H2,1-2H3
InChIKeyLVQHDRPKPCOZHW-UHFFFAOYSA-N
MW433.91 g/mol
LogP6.18
Rot. Bonds6

About 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 57475335) has the molecular formula C17H15ClF3N3OS2 and a molecular weight of 433.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID57475335
Molecular FormulaC17H15ClF3N3OS2
Molecular Weight433.91 g/mol
Exact Mass433.03
IUPAC Name3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1scc(C)c1Cl
InChIInChI=1S/C17H15ClF3N3OS2/c1-3-24-15(14-13(18)10(2)8-26-14)22-23-16(24)27-9-11-5-4-6-12(7-11)25-17(19,20)21/h4-8H,3,9H2,1-2H3
InChIKeyLVQHDRPKPCOZHW-UHFFFAOYSA-N
XLogP6.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.91
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 57475335) is 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1scc(C)c1Cl.
What is the InChIKey of 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is LVQHDRPKPCOZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3OS2/c1-3-24-15(14-13(18)10(2)8-26-14)22-23-16(24)27-9-11-5-4-6-12(7-11)25-17(19,20)21/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 433.91 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).