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

C21H15ClF2N4S — CID 42793963

IUPAC3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cl)cc1-n1c(SCc2cc(F)ccc2F)nnc1-c1cccnc1
InChIInChI=1S/C21H15ClF2N4S/c1-13-4-5-16(22)10-19(13)28-20(14-3-2-8-25-11-14)26-27-21(28)29-12-15-9-17(23)6-7-18(15)24/h2-11H,12H2,1H3
InChIKeyWTKNJYMAYCPXGM-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.86
Rot. Bonds5

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

3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 42793963) has the molecular formula C21H15ClF2N4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID42793963
Molecular FormulaC21H15ClF2N4S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cl)cc1-n1c(SCc2cc(F)ccc2F)nnc1-c1cccnc1
InChIInChI=1S/C21H15ClF2N4S/c1-13-4-5-16(22)10-19(13)28-20(14-3-2-8-25-11-14)26-27-21(28)29-12-15-9-17(23)6-7-18(15)24/h2-11H,12H2,1H3
InChIKeyWTKNJYMAYCPXGM-UHFFFAOYSA-N
XLogP5.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922171
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
6-chloro-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 31713133
3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 29461594
1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4023922
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 2409840

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 42793963) is 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(Cl)cc1-n1c(SCc2cc(F)ccc2F)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WTKNJYMAYCPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4S/c1-13-4-5-16(22)10-19(13)28-20(14-3-2-8-25-11-14)26-27-21(28)29-12-15-9-17(23)6-7-18(15)24/h2-11H,12H2,1H3.
What are the key properties of 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 428.90 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 42793963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).