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

C22H17Cl2N3S — CID 126111221

IUPAC3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H17Cl2N3S/c1-15-3-2-4-20(13-15)27-21(17-7-11-19(24)12-8-17)25-26-22(27)28-14-16-5-9-18(23)10-6-16/h2-13H,14H2,1H3
InChIKeyKSKNDWDBVQWJHS-UHFFFAOYSA-N
MW426.37 g/mol
LogP6.84
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 126111221) has the molecular formula C22H17Cl2N3S and a molecular weight of 426.37 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID126111221
Molecular FormulaC22H17Cl2N3S
Molecular Weight426.37 g/mol
Exact Mass425.05
IUPAC Name3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H17Cl2N3S/c1-15-3-2-4-20(13-15)27-21(17-7-11-19(24)12-8-17)25-26-22(27)28-14-16-5-9-18(23)10-6-16/h2-13H,14H2,1H3
InChIKeyKSKNDWDBVQWJHS-UHFFFAOYSA-N
XLogP6.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 56.84
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-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126111937
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
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
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole (CID 126111221) is 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is KSKNDWDBVQWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3S/c1-15-3-2-4-20(13-15)27-21(17-7-11-19(24)12-8-17)25-26-22(27)28-14-16-5-9-18(23)10-6-16/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 426.37 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 126111221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).