3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H19N5OS — CID 1258899

IUPAC3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cc(C(C)(C)C)[nH]n3)n[nH]c2=S)cc1
InChIInChI=1S/C16H19N5OS/c1-16(2,3)13-9-12(17-18-13)14-19-20-15(23)21(14)10-5-7-11(22-4)8-6-10/h5-9H,1-4H3,(H,17,18)(H,20,23)
InChIKeyXSJJVBYKWXEQKQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.63
Rot. Bonds3

About 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1258899) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1258899
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cc(C(C)(C)C)[nH]n3)n[nH]c2=S)cc1
InChIInChI=1S/C16H19N5OS/c1-16(2,3)13-9-12(17-18-13)14-19-20-15(23)21(14)10-5-7-11(22-4)8-6-10/h5-9H,1-4H3,(H,17,18)(H,20,23)
InChIKeyXSJJVBYKWXEQKQ-UHFFFAOYSA-N
XLogP3.63
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1258899) is 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cc(C(C)(C)C)[nH]n3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XSJJVBYKWXEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-16(2,3)13-9-12(17-18-13)14-19-20-15(23)21(14)10-5-7-11(22-4)8-6-10/h5-9H,1-4H3,(H,17,18)(H,20,23).
What are the key properties of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1258899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).