3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H16N4OS — CID 3724534

IUPAC3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H16N4OS/c1-21-14-9-7-12(8-10-14)17-11-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,19,22)
InChIKeyXOJGKXJZIAJNOB-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.55
Rot. Bonds5

About 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3724534) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3724534
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H16N4OS/c1-21-14-9-7-12(8-10-14)17-11-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,19,22)
InChIKeyXOJGKXJZIAJNOB-UHFFFAOYSA-N
XLogP3.55
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3724534) is 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XOJGKXJZIAJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-21-14-9-7-12(8-10-14)17-11-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,19,22).
What are the key properties of 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3724534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).