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

C22H20N4S — CID 1418425

IUPAC4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N4S/c1-16-6-8-20(9-7-16)26-21(19-10-12-23-13-11-19)24-25-22(26)27-15-18-5-3-4-17(2)14-18/h3-14H,15H2,1-2H3
InChIKeyYCQQCNWTLKQVLR-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.24
Rot. Bonds5

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

4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 1418425) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID1418425
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N4S/c1-16-6-8-20(9-7-16)26-21(19-10-12-23-13-11-19)24-25-22(26)27-15-18-5-3-4-17(2)14-18/h3-14H,15H2,1-2H3
InChIKeyYCQQCNWTLKQVLR-UHFFFAOYSA-N
XLogP5.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126111937
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 1418425) is 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YCQQCNWTLKQVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-16-6-8-20(9-7-16)26-21(19-10-12-23-13-11-19)24-25-22(26)27-15-18-5-3-4-17(2)14-18/h3-14H,15H2,1-2H3.
What are the key properties of 4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 372.50 g/mol, XLogP of 5.24, 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-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1418425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).