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

C20H25N5S — CID 30247345

IUPAC2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(N(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C20H25N5S/c1-15-5-9-17(10-6-15)19-21-20(26)25(22-19)14-24(4)13-16-7-11-18(12-8-16)23(2)3/h5-12H,13-14H2,1-4H3,(H,21,22,26)
InChIKeyISEKZSKMYLZFMN-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.07
Rot. Bonds6

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

2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 30247345) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID30247345
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(N(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C20H25N5S/c1-15-5-9-17(10-6-15)19-21-20(26)25(22-19)14-24(4)13-16-7-11-18(12-8-16)23(2)3/h5-12H,13-14H2,1-4H3,(H,21,22,26)
InChIKeyISEKZSKMYLZFMN-UHFFFAOYSA-N
XLogP4.07
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 30247345) is 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(N(C)C)cc3)[nH]2)cc1.
What is the InChIKey of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is ISEKZSKMYLZFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-15-5-9-17(10-6-15)19-21-20(26)25(22-19)14-24(4)13-16-7-11-18(12-8-16)23(2)3/h5-12H,13-14H2,1-4H3,(H,21,22,26).
What are the key properties of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 367.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 30247345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).