3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C8H11N5S — CID 7172342

IUPAC3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCn1ccc(-c2n[nH]c(=S)n2C)n1
InChIInChI=1S/C8H11N5S/c1-3-13-5-4-6(11-13)7-9-10-8(14)12(7)2/h4-5H,3H2,1-2H3,(H,10,14)
InChIKeyVBKWPPVKYQBCCF-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.36
Rot. Bonds2

About 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 7172342) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID7172342
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCn1ccc(-c2n[nH]c(=S)n2C)n1
InChIInChI=1S/C8H11N5S/c1-3-13-5-4-6(11-13)7-9-10-8(14)12(7)2/h4-5H,3H2,1-2H3,(H,10,14)
InChIKeyVBKWPPVKYQBCCF-UHFFFAOYSA-N
XLogP1.36
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842831
3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4249375
4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 5050469
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
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
3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 842864
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
N'-amino-2-methylpyrazole-3-carboximidamide;hydrochloride
CID 139228372
4-Hydrazinyl-8h-pyrazolo[5,1-d][1,2,5]triazepine
CID 146037674

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 7172342) is 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CCn1ccc(-c2n[nH]c(=S)n2C)n1.
What is the InChIKey of 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VBKWPPVKYQBCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-3-13-5-4-6(11-13)7-9-10-8(14)12(7)2/h4-5H,3H2,1-2H3,(H,10,14).
What are the key properties of 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 209.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7172342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).