4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione

C24H28N6S2 — CID 4072251

IUPAC4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(CCCCc3n[nH]c(=S)n3-c3cccc(C)c3C)n[nH]c2=S)c1C
InChIInChI=1S/C24H28N6S2/c1-15-9-7-11-19(17(15)3)29-21(25-27-23(29)31)13-5-6-14-22-26-28-24(32)30(22)20-12-8-10-16(2)18(20)4/h7-12H,5-6,13-14H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyFFDYIRCDUVXUGL-UHFFFAOYSA-N
MW464.66 g/mol
LogP5.97
Rot. Bonds7

About 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione

4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4072251) has the molecular formula C24H28N6S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
PubChem CID4072251
Molecular FormulaC24H28N6S2
Molecular Weight464.66 g/mol
Exact Mass464.18
IUPAC Name4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(CCCCc3n[nH]c(=S)n3-c3cccc(C)c3C)n[nH]c2=S)c1C
InChIInChI=1S/C24H28N6S2/c1-15-9-7-11-19(17(15)3)29-21(25-27-23(29)31)13-5-6-14-22-26-28-24(32)30(22)20-12-8-10-16(2)18(20)4/h7-12H,5-6,13-14H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyFFDYIRCDUVXUGL-UHFFFAOYSA-N
XLogP5.97
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
5-((2,6-Dimethylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 668729
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349
4-Phenyl-5-(3-toluidinomethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865919
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
5-[(2,5-dimethylanilino)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 847366

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione (CID 4072251) is 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(CCCCc3n[nH]c(=S)n3-c3cccc(C)c3C)n[nH]c2=S)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FFDYIRCDUVXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6S2/c1-15-9-7-11-19(17(15)3)29-21(25-27-23(29)31)13-5-6-14-22-26-28-24(32)30(22)20-12-8-10-16(2)18(20)4/h7-12H,5-6,13-14H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 464.66 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4072251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).