5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C18H20N4OS — CID 90784045

IUPAC5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCOc1ccc(NCc2cc(-c3nc(=S)[nH][nH]3)ccc2C)cc1
InChIInChI=1S/C18H20N4OS/c1-3-23-16-8-6-15(7-9-16)19-11-14-10-13(5-4-12(14)2)17-20-18(24)22-21-17/h4-10,19H,3,11H2,1-2H3,(H2,20,21,22,24)
InChIKeyWWVXCOCFMPZDTD-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.45
Rot. Bonds6

About 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 90784045) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID90784045
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCOc1ccc(NCc2cc(-c3nc(=S)[nH][nH]3)ccc2C)cc1
InChIInChI=1S/C18H20N4OS/c1-3-23-16-8-6-15(7-9-16)19-11-14-10-13(5-4-12(14)2)17-20-18(24)22-21-17/h4-10,19H,3,11H2,1-2H3,(H2,20,21,22,24)
InChIKeyWWVXCOCFMPZDTD-UHFFFAOYSA-N
XLogP4.45
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 90784045) is 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione is CCOc1ccc(NCc2cc(-c3nc(=S)[nH][nH]3)ccc2C)cc1.
What is the InChIKey of 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is WWVXCOCFMPZDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-3-23-16-8-6-15(7-9-16)19-11-14-10-13(5-4-12(14)2)17-20-18(24)22-21-17/h4-10,19H,3,11H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 340.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-ethoxyanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 90784045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).