4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C10H12N4S — CID 971075

IUPAC4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C10H12N4S/c1-7(2)14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,15)
InChIKeyJCEBCTLZJBGPKG-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.58
Rot. Bonds2

About 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 971075) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID971075
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C10H12N4S/c1-7(2)14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,15)
InChIKeyJCEBCTLZJBGPKG-UHFFFAOYSA-N
XLogP2.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 971075) is 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCEBCTLZJBGPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7(2)14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,15).
What are the key properties of 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 220.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 971075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).