2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

C21H26N4S — CID 2402692

IUPAC2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCC(C)N(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S)C(C)C
InChIInChI=1S/C21H26N4S/c1-16(2)23(17(3)4)15-24-21(26)25(19-13-9-6-10-14-19)20(22-24)18-11-7-5-8-12-18/h5-14,16-17H,15H2,1-4H3
InChIKeyUWQYLARWGFOQQP-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.15
Rot. Bonds6

About 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 2402692) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID2402692
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCC(C)N(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S)C(C)C
InChIInChI=1S/C21H26N4S/c1-16(2)23(17(3)4)15-24-21(26)25(19-13-9-6-10-14-19)20(22-24)18-11-7-5-8-12-18/h5-14,16-17H,15H2,1-4H3
InChIKeyUWQYLARWGFOQQP-UHFFFAOYSA-N
XLogP5.15
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (CID 2402692) is 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is CC(C)N(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S)C(C)C.
What is the InChIKey of 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is UWQYLARWGFOQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-16(2)23(17(3)4)15-24-21(26)25(19-13-9-6-10-14-19)20(22-24)18-11-7-5-8-12-18/h5-14,16-17H,15H2,1-4H3.
What are the key properties of 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 366.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[di(propan-2-yl)amino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2402692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).