3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H18N4S — CID 11185988

IUPAC3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCNc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)21-16(19-20-17(21)22)11-12-18-14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3,(H,20,22)
InChIKeyLHEXMFXUJKGUAM-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds5

About 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11185988) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID11185988
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCNc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)21-16(19-20-17(21)22)11-12-18-14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3,(H,20,22)
InChIKeyLHEXMFXUJKGUAM-UHFFFAOYSA-N
XLogP3.89
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 11185988) is 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CCNc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LHEXMFXUJKGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)21-16(19-20-17(21)22)11-12-18-14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3,(H,20,22).
What are the key properties of 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11185988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).