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

C15H12Cl2N4S — CID 5194122

IUPAC3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C15H12Cl2N4S/c16-12-7-6-10(8-13(12)17)18-9-14-19-20-15(22)21(14)11-4-2-1-3-5-11/h1-8,18H,9H2,(H,20,22)
InChIKeyXSPFUUGBCGSSHB-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.85
Rot. Bonds4

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

3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5194122) has the molecular formula C15H12Cl2N4S and a molecular weight of 351.26 g/mol. Its IUPAC name is 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5194122
Molecular FormulaC15H12Cl2N4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C15H12Cl2N4S/c16-12-7-6-10(8-13(12)17)18-9-14-19-20-15(22)21(14)11-4-2-1-3-5-11/h1-8,18H,9H2,(H,20,22)
InChIKeyXSPFUUGBCGSSHB-UHFFFAOYSA-N
XLogP4.85
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.85
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-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 5194122) is 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1.
What is the InChIKey of 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XSPFUUGBCGSSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4S/c16-12-7-6-10(8-13(12)17)18-9-14-19-20-15(22)21(14)11-4-2-1-3-5-11/h1-8,18H,9H2,(H,20,22).
What are the key properties of 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 351.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5194122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).