5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C8H10ClN5S — CID 10847852

IUPAC5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1nn(C)c(-c2nc(=S)[nH][nH]2)c1Cl
InChIInChI=1S/C8H10ClN5S/c1-3-4-5(9)6(14(2)13-4)7-10-8(15)12-11-7/h3H2,1-2H3,(H2,10,11,12,15)
InChIKeyQZDXQEBKHBLOCZ-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.08
Rot. Bonds2

About 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 10847852) has the molecular formula C8H10ClN5S and a molecular weight of 243.72 g/mol. Its IUPAC name is 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID10847852
Molecular FormulaC8H10ClN5S
Molecular Weight243.72 g/mol
Exact Mass243.03
IUPAC Name5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1nn(C)c(-c2nc(=S)[nH][nH]2)c1Cl
InChIInChI=1S/C8H10ClN5S/c1-3-4-5(9)6(14(2)13-4)7-10-8(15)12-11-7/h3H2,1-2H3,(H2,10,11,12,15)
InChIKeyQZDXQEBKHBLOCZ-UHFFFAOYSA-N
XLogP2.08
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842836
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842843
4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione
CID 3331652
4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 5069994
4-amino-5-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839208
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 15883081
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 843674
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 842598
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-2,5-dihydro-1H-tetrazole
CID 117670067
N'-[1-(4-chloro-1,5-dimethylpyrazol-3-yl)ethyl]prop-2-enimidamide
CID 178682996
5-(3-Ethyl-1-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-3(2H)-thione
CID 1275187
4-chloro-3-ethyl-1-methyl-N'-methylsulfonylpyrazole-5-carboximidamide
CID 3866141

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 10847852) is 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is CCc1nn(C)c(-c2nc(=S)[nH][nH]2)c1Cl.
What is the InChIKey of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QZDXQEBKHBLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5S/c1-3-4-5(9)6(14(2)13-4)7-10-8(15)12-11-7/h3H2,1-2H3,(H2,10,11,12,15).
What are the key properties of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 243.72 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 10847852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).