5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine

C17H14ClF3N4OS — CID 2746425

IUPAC5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H14ClF3N4OS/c1-25-15(12-4-7-14(22-8-12)26-10-17(19,20)21)23-24-16(25)27-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3
InChIKeyAOAIHLSMGRXCEU-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.76
Rot. Bonds6

About 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine

5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 2746425) has the molecular formula C17H14ClF3N4OS and a molecular weight of 414.84 g/mol. Its IUPAC name is 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
PubChem CID2746425
Molecular FormulaC17H14ClF3N4OS
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H14ClF3N4OS/c1-25-15(12-4-7-14(22-8-12)26-10-17(19,20)21)23-24-16(25)27-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3
InChIKeyAOAIHLSMGRXCEU-UHFFFAOYSA-N
XLogP4.76
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine (CID 2746425) is 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine is Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is AOAIHLSMGRXCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4OS/c1-25-15(12-4-7-14(22-8-12)26-10-17(19,20)21)23-24-16(25)27-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3.
What are the key properties of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 414.84 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 2746425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).