3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione

C18H16N6S — CID 2816494

IUPAC3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESNc1c(-c2n[nH]c(=S)n2Cc2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C18H16N6S/c19-16-15(11-20-24(16)14-9-5-2-6-10-14)17-21-22-18(25)23(17)12-13-7-3-1-4-8-13/h1-11H,12,19H2,(H,22,25)
InChIKeyIHNCQVLVNIVHJU-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.42
Rot. Bonds4

About 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione

3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 2816494) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID2816494
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESNc1c(-c2n[nH]c(=S)n2Cc2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C18H16N6S/c19-16-15(11-20-24(16)14-9-5-2-6-10-14)17-21-22-18(25)23(17)12-13-7-3-1-4-8-13/h1-11H,12,19H2,(H,22,25)
InChIKeyIHNCQVLVNIVHJU-UHFFFAOYSA-N
XLogP3.42
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione (CID 2816494) is 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione is Nc1c(-c2n[nH]c(=S)n2Cc2ccccc2)cnn1-c1ccccc1.
What is the InChIKey of 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IHNCQVLVNIVHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c19-16-15(11-20-24(16)14-9-5-2-6-10-14)17-21-22-18(25)23(17)12-13-7-3-1-4-8-13/h1-11H,12,19H2,(H,22,25).
What are the key properties of 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione?
3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 348.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-phenylpyrazol-4-yl)-4-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2816494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).