3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C21H20ClN5S2 — CID 2816931

IUPAC3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C21H20ClN5S2/c1-3-26-19(24-25-20(26)28)13-29-21-23-18(15-6-8-16(22)9-7-15)12-27(21)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3,(H,25,28)
InChIKeyJMDOWSWMVNZYDP-UHFFFAOYSA-N
MW442.01 g/mol
LogP6.07
Rot. Bonds6

About 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2816931) has the molecular formula C21H20ClN5S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2816931
Molecular FormulaC21H20ClN5S2
Molecular Weight442.01 g/mol
Exact Mass441.08
IUPAC Name3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C21H20ClN5S2/c1-3-26-19(24-25-20(26)28)13-29-21-23-18(15-6-8-16(22)9-7-15)12-27(21)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3,(H,25,28)
InChIKeyJMDOWSWMVNZYDP-UHFFFAOYSA-N
XLogP6.07
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2816931) is 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JMDOWSWMVNZYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S2/c1-3-26-19(24-25-20(26)28)13-29-21-23-18(15-6-8-16(22)9-7-15)12-27(21)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3,(H,25,28).
What are the key properties of 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 442.01 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2816931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).