3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C15H17N5S — CID 82528498

IUPAC3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1-n1ncc(-c2n[nH]c(=S)n2C)c1C
InChIInChI=1S/C15H17N5S/c1-9-6-5-7-10(2)13(9)20-11(3)12(8-16-20)14-17-18-15(21)19(14)4/h5-8H,1-4H3,(H,18,21)
InChIKeyYHTHYIPOQDTYQJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.26
Rot. Bonds2

About 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82528498) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82528498
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1-n1ncc(-c2n[nH]c(=S)n2C)c1C
InChIInChI=1S/C15H17N5S/c1-9-6-5-7-10(2)13(9)20-11(3)12(8-16-20)14-17-18-15(21)19(14)4/h5-8H,1-4H3,(H,18,21)
InChIKeyYHTHYIPOQDTYQJ-UHFFFAOYSA-N
XLogP3.26
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82527995
5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82528499
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362
4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 16764873
3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571738
4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole
CID 82528507
3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 7172342
5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82528496
4-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)-1H-1,2,4-triazole-5-thione
CID 121315359
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 82528498) is 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cccc(C)c1-n1ncc(-c2n[nH]c(=S)n2C)c1C.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YHTHYIPOQDTYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-9-6-5-7-10(2)13(9)20-11(3)12(8-16-20)14-17-18-15(21)19(14)4/h5-8H,1-4H3,(H,18,21).
What are the key properties of 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82528498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).