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

C8H11N5S — CID 1275187

IUPAC5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1cc(-c2nc(=S)[nH][nH]2)n(C)n1
InChIInChI=1S/C8H11N5S/c1-3-5-4-6(13(2)12-5)7-9-8(14)11-10-7/h4H,3H2,1-2H3,(H2,9,10,11,14)
InChIKeyMUOPDMARFYWDLA-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.43
Rot. Bonds2

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

5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 1275187) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID1275187
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1cc(-c2nc(=S)[nH][nH]2)n(C)n1
InChIInChI=1S/C8H11N5S/c1-3-5-4-6(13(2)12-5)7-9-8(14)11-10-7/h4H,3H2,1-2H3,(H2,9,10,11,14)
InChIKeyMUOPDMARFYWDLA-UHFFFAOYSA-N
XLogP1.43
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.43
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

4-amino-5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839209
4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 842596
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
4-Methyl-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 7015931
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
CID 3334765
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
CID 4765372
4-butyl-5-(1,5-dimethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4765407
4H-[1,2,4]Triazole-3-thiol, 4-(3-dimethylaminopropyl)-5-(2,5-dimethyl-2H-pyrazol-3-yl)-
CID 6420902
2-(5-Ethyl-3-methylpyrazol-1-yl)ethanethioamide
CID 58127765

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 1275187) is 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is CCc1cc(-c2nc(=S)[nH][nH]2)n(C)n1.
What is the InChIKey of 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is MUOPDMARFYWDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-3-5-4-6(13(2)12-5)7-9-8(14)11-10-7/h4H,3H2,1-2H3,(H2,9,10,11,14).
What are the key properties of 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 209.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1-methylpyrazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 1275187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).