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

C22H17F3N4S — CID 1272978

IUPAC4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H17F3N4S/c1-15-5-7-19(8-6-15)29-20(17-9-11-26-12-10-17)27-28-21(29)30-14-16-3-2-4-18(13-16)22(23,24)25/h2-13H,14H2,1H3
InChIKeyYRIYIYWBXUVDCX-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.95
Rot. Bonds5

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

4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 1272978) has the molecular formula C22H17F3N4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID1272978
Molecular FormulaC22H17F3N4S
Molecular Weight426.47 g/mol
Exact Mass426.11
IUPAC Name4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H17F3N4S/c1-15-5-7-19(8-6-15)29-20(17-9-11-26-12-10-17)27-28-21(29)30-14-16-3-2-4-18(13-16)22(23,24)25/h2-13H,14H2,1H3
InChIKeyYRIYIYWBXUVDCX-UHFFFAOYSA-N
XLogP5.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(4-methylphenyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730256
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 1272978) is 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YRIYIYWBXUVDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4S/c1-15-5-7-19(8-6-15)29-20(17-9-11-26-12-10-17)27-28-21(29)30-14-16-3-2-4-18(13-16)22(23,24)25/h2-13H,14H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 426.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1272978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).