4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C13H14N6S — CID 61460905

IUPAC4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(Cn1cccn1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C13H14N6S/c1-10(9-18-8-2-5-15-18)19-12(16-17-13(19)20)11-3-6-14-7-4-11/h2-8,10H,9H2,1H3,(H,17,20)
InChIKeyRRQRNNSMWWHSLC-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.46
Rot. Bonds4

About 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61460905) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID61460905
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(Cn1cccn1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C13H14N6S/c1-10(9-18-8-2-5-15-18)19-12(16-17-13(19)20)11-3-6-14-7-4-11/h2-8,10H,9H2,1H3,(H,17,20)
InChIKeyRRQRNNSMWWHSLC-UHFFFAOYSA-N
XLogP2.46
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 61460905) is 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CC(Cn1cccn1)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RRQRNNSMWWHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-10(9-18-8-2-5-15-18)19-12(16-17-13(19)20)11-3-6-14-7-4-11/h2-8,10H,9H2,1H3,(H,17,20).
What are the key properties of 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61460905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).