4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione

C13H12N4S2 — CID 1478783

IUPAC4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C13H12N4S2/c1-8-10(11-15-16-13(18)17(11)2)19-12(14-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,18)
InChIKeyWGSCKEBSIIZIMG-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.58
Rot. Bonds2

About 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1478783) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1478783
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C13H12N4S2/c1-8-10(11-15-16-13(18)17(11)2)19-12(14-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,18)
InChIKeyWGSCKEBSIIZIMG-UHFFFAOYSA-N
XLogP3.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 1478783) is 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is Cc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WGSCKEBSIIZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-8-10(11-15-16-13(18)17(11)2)19-12(14-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,18).
What are the key properties of 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1478783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).