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

C22H19N3S — CID 3949955

IUPAC3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H19N3S/c1-17-9-8-10-18(15-17)16-26-22-24-23-21(19-11-4-2-5-12-19)25(22)20-13-6-3-7-14-20/h2-15H,16H2,1H3
InChIKeyADICYVOYVGBZIP-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.54
Rot. Bonds5

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

3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 3949955) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID3949955
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H19N3S/c1-17-9-8-10-18(15-17)16-26-22-24-23-21(19-11-4-2-5-12-19)25(22)20-13-6-3-7-14-20/h2-15H,16H2,1H3
InChIKeyADICYVOYVGBZIP-UHFFFAOYSA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799376
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 78826729

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (CID 3949955) is 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is Cc1cccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is ADICYVOYVGBZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-17-9-8-10-18(15-17)16-26-22-24-23-21(19-11-4-2-5-12-19)25(22)20-13-6-3-7-14-20/h2-15H,16H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 357.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 3949955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).