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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Related Compounds

Nicothiazone
CID 6474573
4-Acetylpyridine thiosemicarbazone
CID 9561388
Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
4-Formylpyridine thiosemicarbazone
CID 6433252
4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
N,N-Dimethyl-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide
CID 3005617
N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5484394
4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 757582
1H-1,2,4-Triazole-3-thiol, 5-(4-pyridyl)-
CID 920433
N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide
CID 3003931
1-Piperidinecarbothioic acid, 2-(1-(2-pyridinyl)ethylidene)hydrazide
CID 3005684
N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
CID 5351307

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).