3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole

C26H25Cl2N3S — CID 4663466

IUPAC3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H25Cl2N3S/c1-17-5-12-21(13-6-17)31-24(19-8-10-20(11-9-19)26(2,3)4)29-30-25(31)32-16-18-7-14-22(27)23(28)15-18/h5-15H,16H2,1-4H3
InChIKeyZBRYYYWJBQCIIJ-UHFFFAOYSA-N
MW482.48 g/mol
LogP8.14
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 4663466) has the molecular formula C26H25Cl2N3S and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID4663466
Molecular FormulaC26H25Cl2N3S
Molecular Weight482.48 g/mol
Exact Mass481.11
IUPAC Name3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H25Cl2N3S/c1-17-5-12-21(13-6-17)31-24(19-8-10-20(11-9-19)26(2,3)4)29-30-25(31)32-16-18-7-14-22(27)23(28)15-18/h5-15H,16H2,1-4H3
InChIKeyZBRYYYWJBQCIIJ-UHFFFAOYSA-N
XLogP8.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126111937
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 37088954
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3952252

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole (CID 4663466) is 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is ZBRYYYWJBQCIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3S/c1-17-5-12-21(13-6-17)31-24(19-8-10-20(11-9-19)26(2,3)4)29-30-25(31)32-16-18-7-14-22(27)23(28)15-18/h5-15H,16H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 482.48 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 4663466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).