3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C20H17N3S3 — CID 7846595

IUPAC3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCSc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17N3S3/c1-24-17-11-9-15(10-12-17)14-26-20-22-21-19(18-8-5-13-25-18)23(20)16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyIWHXRLCGXSXEHG-UHFFFAOYSA-N
MW395.58 g/mol
LogP6.01
Rot. Bonds6

About 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 7846595) has the molecular formula C20H17N3S3 and a molecular weight of 395.58 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID7846595
Molecular FormulaC20H17N3S3
Molecular Weight395.58 g/mol
Exact Mass395.06
IUPAC Name3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCSc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17N3S3/c1-24-17-11-9-15(10-12-17)14-26-20-22-21-19(18-8-5-13-25-18)23(20)16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyIWHXRLCGXSXEHG-UHFFFAOYSA-N
XLogP6.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38869054
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 7846595) is 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is CSc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is IWHXRLCGXSXEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S3/c1-24-17-11-9-15(10-12-17)14-26-20-22-21-19(18-8-5-13-25-18)23(20)16-6-3-2-4-7-16/h2-13H,14H2,1H3.
What are the key properties of 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 395.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 7846595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).