3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole

C21H15Cl2N3S — CID 2045949

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C21H15Cl2N3S/c22-18-12-11-15(13-19(18)23)14-27-21-25-24-20(16-7-3-1-4-8-16)26(21)17-9-5-2-6-10-17/h1-13H,14H2
InChIKeyAVODLTKVGMKCSN-UHFFFAOYSA-N
MW412.35 g/mol
LogP6.53
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 2045949) has the molecular formula C21H15Cl2N3S and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID2045949
Molecular FormulaC21H15Cl2N3S
Molecular Weight412.35 g/mol
Exact Mass411.04
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C21H15Cl2N3S/c22-18-12-11-15(13-19(18)23)14-27-21-25-24-20(16-7-3-1-4-8-16)26(21)17-9-5-2-6-10-17/h1-13H,14H2
InChIKeyAVODLTKVGMKCSN-UHFFFAOYSA-N
XLogP6.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (CID 2045949) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is AVODLTKVGMKCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3S/c22-18-12-11-15(13-19(18)23)14-27-21-25-24-20(16-7-3-1-4-8-16)26(21)17-9-5-2-6-10-17/h1-13H,14H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 412.35 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 2045949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).