3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C17H18N4S — CID 668729

IUPAC3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1NCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H18N4S/c1-12-7-6-8-13(2)16(12)18-11-15-19-20-17(22)21(15)14-9-4-3-5-10-14/h3-10,18H,11H2,1-2H3,(H,20,22)
InChIKeyKEDMRUIDPNWSDT-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.16
Rot. Bonds4

About 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 668729) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID668729
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1NCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H18N4S/c1-12-7-6-8-13(2)16(12)18-11-15-19-20-17(22)21(15)14-9-4-3-5-10-14/h3-10,18H,11H2,1-2H3,(H,20,22)
InChIKeyKEDMRUIDPNWSDT-UHFFFAOYSA-N
XLogP4.16
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.16
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-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 668729) is 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cccc(C)c1NCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KEDMRUIDPNWSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-7-6-8-13(2)16(12)18-11-15-19-20-17(22)21(15)14-9-4-3-5-10-14/h3-10,18H,11H2,1-2H3,(H,20,22).
What are the key properties of 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 668729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).