3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole

C23H20ClN3S — CID 7207811

IUPAC3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3S/c1-17-6-5-9-21(14-17)27-22(15-18-7-3-2-4-8-18)25-26-23(27)28-16-19-10-12-20(24)13-11-19/h2-14H,15-16H2,1H3
InChIKeyFRZQMQPKZZFKFX-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.11
Rot. Bonds6

About 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole

3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 7207811) has the molecular formula C23H20ClN3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID7207811
Molecular FormulaC23H20ClN3S
Molecular Weight405.95 g/mol
Exact Mass405.11
IUPAC Name3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3S/c1-17-6-5-9-21(14-17)27-22(15-18-7-3-2-4-8-18)25-26-23(27)28-16-19-10-12-20(24)13-11-19/h2-14H,15-16H2,1H3
InChIKeyFRZQMQPKZZFKFX-UHFFFAOYSA-N
XLogP6.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83286658
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513902
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42734324

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole (CID 7207811) is 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is FRZQMQPKZZFKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3S/c1-17-6-5-9-21(14-17)27-22(15-18-7-3-2-4-8-18)25-26-23(27)28-16-19-10-12-20(24)13-11-19/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 405.95 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7207811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).