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

C23H20ClN3S — CID 7175397

IUPAC3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccccc3C)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3S/c1-16-6-5-9-21(14-16)27-22(18-10-12-20(24)13-11-18)25-26-23(27)28-15-19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3
InChIKeyZQMCBNJKZVYQMD-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.50
Rot. Bonds5

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

3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 7175397) has the molecular formula C23H20ClN3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID7175397
Molecular FormulaC23H20ClN3S
Molecular Weight405.95 g/mol
Exact Mass405.11
IUPAC Name3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccccc3C)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN3S/c1-16-6-5-9-21(14-16)27-22(18-10-12-20(24)13-11-18)25-26-23(27)28-15-19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3
InChIKeyZQMCBNJKZVYQMD-UHFFFAOYSA-N
XLogP6.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560232
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126094746
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126104943

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 7175397) is 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(-n2c(SCc3ccccc3C)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZQMCBNJKZVYQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3S/c1-16-6-5-9-21(14-16)27-22(18-10-12-20(24)13-11-18)25-26-23(27)28-15-19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 405.95 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7175397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).