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

C17H21N5S — CID 2982389

IUPAC3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2cc(C(C)(C)C)[nH]n2)n[nH]c1=S
InChIInChI=1S/C17H21N5S/c1-11(12-8-6-5-7-9-12)22-15(20-21-16(22)23)13-10-14(19-18-13)17(2,3)4/h5-11H,1-4H3,(H,18,19)(H,21,23)
InChIKeyZZZAPGSPUOTQRY-UHFFFAOYSA-N
MW327.46 g/mol
LogP4.24
Rot. Bonds3

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

3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2982389) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2982389
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2cc(C(C)(C)C)[nH]n2)n[nH]c1=S
InChIInChI=1S/C17H21N5S/c1-11(12-8-6-5-7-9-12)22-15(20-21-16(22)23)13-10-14(19-18-13)17(2,3)4/h5-11H,1-4H3,(H,18,19)(H,21,23)
InChIKeyZZZAPGSPUOTQRY-UHFFFAOYSA-N
XLogP4.24
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 2982389) is 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is CC(c1ccccc1)n1c(-c2cc(C(C)(C)C)[nH]n2)n[nH]c1=S.
What is the InChIKey of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZZZAPGSPUOTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-11(12-8-6-5-7-9-12)22-15(20-21-16(22)23)13-10-14(19-18-13)17(2,3)4/h5-11H,1-4H3,(H,18,19)(H,21,23).
What are the key properties of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).