3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C14H15N5S — CID 3453919

IUPAC3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cn(C)nc3C)n[nH]c2=S)cc1
InChIInChI=1S/C14H15N5S/c1-9-4-6-11(7-5-9)19-13(15-16-14(19)20)12-8-18(3)17-10(12)2/h4-8H,1-3H3,(H,16,20)
InChIKeyROWMZDGRHBWKJH-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.95
Rot. Bonds2

About 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3453919) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3453919
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cn(C)nc3C)n[nH]c2=S)cc1
InChIInChI=1S/C14H15N5S/c1-9-4-6-11(7-5-9)19-13(15-16-14(19)20)12-8-18(3)17-10(12)2/h4-8H,1-3H3,(H,16,20)
InChIKeyROWMZDGRHBWKJH-UHFFFAOYSA-N
XLogP2.95
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.95
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 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 3453919) is 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3cn(C)nc3C)n[nH]c2=S)cc1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ROWMZDGRHBWKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-9-4-6-11(7-5-9)19-13(15-16-14(19)20)12-8-18(3)17-10(12)2/h4-8H,1-3H3,(H,16,20).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3453919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).