3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole

C23H21N3S — CID 42799320

IUPAC3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccccc3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C23H21N3S/c1-17-8-6-12-20(14-17)22-24-25-23(27-16-19-10-4-3-5-11-19)26(22)21-13-7-9-18(2)15-21/h3-15H,16H2,1-2H3
InChIKeyTYFXVDAUYCCWHA-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.84
Rot. Bonds5

About 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole

3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole (PubChem CID 42799320) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
PubChem CID42799320
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccccc3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C23H21N3S/c1-17-8-6-12-20(14-17)22-24-25-23(27-16-19-10-4-3-5-11-19)26(22)21-13-7-9-18(2)15-21/h3-15H,16H2,1-2H3
InChIKeyTYFXVDAUYCCWHA-UHFFFAOYSA-N
XLogP5.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.84
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-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
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-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799376
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 7149439
3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 78826729
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole (CID 42799320) is 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCc3ccccc3)n2-c2cccc(C)c2)c1.
What is the InChIKey of 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole?
The InChIKey is TYFXVDAUYCCWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c1-17-8-6-12-20(14-17)22-24-25-23(27-16-19-10-4-3-5-11-19)26(22)21-13-7-9-18(2)15-21/h3-15H,16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole?
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole has a molecular weight of 371.51 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).