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

C21H17FN4S — CID 1272969

IUPAC4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H17FN4S/c1-15-6-8-18(9-7-15)26-20(16-10-12-23-13-11-16)24-25-21(26)27-14-17-4-2-3-5-19(17)22/h2-13H,14H2,1H3
InChIKeyVDJVAVQQGSUYSN-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.07
Rot. Bonds5

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

4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 1272969) has the molecular formula C21H17FN4S and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID1272969
Molecular FormulaC21H17FN4S
Molecular Weight376.46 g/mol
Exact Mass376.12
IUPAC Name4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H17FN4S/c1-15-6-8-18(9-7-15)26-20(16-10-12-23-13-11-16)24-25-21(26)27-14-17-4-2-3-5-19(17)22/h2-13H,14H2,1H3
InChIKeyVDJVAVQQGSUYSN-UHFFFAOYSA-N
XLogP5.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 1272969) is 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VDJVAVQQGSUYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4S/c1-15-6-8-18(9-7-15)26-20(16-10-12-23-13-11-16)24-25-21(26)27-14-17-4-2-3-5-19(17)22/h2-13H,14H2,1H3.
What are the key properties of 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 376.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1272969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).