3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

C24H23N3S2 — CID 21013849

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCc1ccc(SCc2nnc(SCCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23N3S2/c1-19-12-14-22(15-13-19)29-18-23-25-26-24(27(23)21-10-6-3-7-11-21)28-17-16-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3
InChIKeyRPYWLHXSJZWUGL-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.20
Rot. Bonds8

About 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (PubChem CID 21013849) has the molecular formula C24H23N3S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
PubChem CID21013849
Molecular FormulaC24H23N3S2
Molecular Weight417.60 g/mol
Exact Mass417.13
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCc1ccc(SCc2nnc(SCCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23N3S2/c1-19-12-14-22(15-13-19)29-18-23-25-26-24(27(23)21-10-6-3-7-11-21)28-17-16-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3
InChIKeyRPYWLHXSJZWUGL-UHFFFAOYSA-N
XLogP6.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013347
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
CID 21014008
N-(4-butylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013995
1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013984
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
1-(3,4-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013926
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013989
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3706896
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 21013906

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (CID 21013849) is 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is Cc1ccc(SCc2nnc(SCCc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The InChIKey is RPYWLHXSJZWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3S2/c1-19-12-14-22(15-13-19)29-18-23-25-26-24(27(23)21-10-6-3-7-11-21)28-17-16-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole has a molecular weight of 417.60 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 21013849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).