4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione

C16H18N4S2 — CID 162425184

IUPAC4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1-c1n[nH]c(=S)n1CCSCc1ccccc1
InChIInChI=1S/C16H18N4S2/c1-19-9-5-8-14(19)15-17-18-16(21)20(15)10-11-22-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,18,21)
InChIKeyUZGAGBDGMZDWNX-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.88
Rot. Bonds6

About 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione

4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 162425184) has the molecular formula C16H18N4S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID162425184
Molecular FormulaC16H18N4S2
Molecular Weight330.48 g/mol
Exact Mass330.10
IUPAC Name4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1-c1n[nH]c(=S)n1CCSCc1ccccc1
InChIInChI=1S/C16H18N4S2/c1-19-9-5-8-14(19)15-17-18-16(21)20(15)10-11-22-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,18,21)
InChIKeyUZGAGBDGMZDWNX-UHFFFAOYSA-N
XLogP3.88
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione (CID 162425184) is 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione is Cn1cccc1-c1n[nH]c(=S)n1CCSCc1ccccc1.
What is the InChIKey of 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UZGAGBDGMZDWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S2/c1-19-9-5-8-14(19)15-17-18-16(21)20(15)10-11-22-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,18,21).
What are the key properties of 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethyl)-3-(1-methylpyrrol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162425184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).