5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione

C20H26N4S2 — CID 9319092

IUPAC5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCN(Cc1ccsc1)Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S
InChIInChI=1S/C20H26N4S2/c1-20(2,3)17-8-6-16(7-9-17)18-21-24(19(25)23(18)5)14-22(4)12-15-10-11-26-13-15/h6-11,13H,12,14H2,1-5H3
InChIKeyZXZUEKXFABZSND-UHFFFAOYSA-N
MW386.59 g/mol
LogP5.07
Rot. Bonds5

About 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 9319092) has the molecular formula C20H26N4S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID9319092
Molecular FormulaC20H26N4S2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCN(Cc1ccsc1)Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S
InChIInChI=1S/C20H26N4S2/c1-20(2,3)17-8-6-16(7-9-17)18-21-24(19(25)23(18)5)14-22(4)12-15-10-11-26-13-15/h6-11,13H,12,14H2,1-5H3
InChIKeyZXZUEKXFABZSND-UHFFFAOYSA-N
XLogP5.07
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione (CID 9319092) is 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione is CN(Cc1ccsc1)Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ZXZUEKXFABZSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S2/c1-20(2,3)17-8-6-16(7-9-17)18-21-24(19(25)23(18)5)14-22(4)12-15-10-11-26-13-15/h6-11,13H,12,14H2,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 386.59 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9319092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).