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

C18H14F6N4OS — CID 2746426

IUPAC5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H14F6N4OS/c1-28-15(12-4-7-14(25-8-12)29-10-17(19,20)21)26-27-16(28)30-9-11-2-5-13(6-3-11)18(22,23)24/h2-8H,9-10H2,1H3
InChIKeyHPZDPWMDVUADNQ-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.13
Rot. Bonds6

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

5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 2746426) has the molecular formula C18H14F6N4OS and a molecular weight of 448.39 g/mol. Its IUPAC name is 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
PubChem CID2746426
Molecular FormulaC18H14F6N4OS
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC Name5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H14F6N4OS/c1-28-15(12-4-7-14(25-8-12)29-10-17(19,20)21)26-27-16(28)30-9-11-2-5-13(6-3-11)18(22,23)24/h2-8H,9-10H2,1H3
InChIKeyHPZDPWMDVUADNQ-UHFFFAOYSA-N
XLogP5.13
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine (CID 2746426) is 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine is Cn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is HPZDPWMDVUADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4OS/c1-28-15(12-4-7-14(25-8-12)29-10-17(19,20)21)26-27-16(28)30-9-11-2-5-13(6-3-11)18(22,23)24/h2-8H,9-10H2,1H3.
What are the key properties of 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine?
5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 448.39 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 2746426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).