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

C8H12N6S — CID 23006455

IUPAC4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(-c2n[nH]c(=S)n2N)cc1C
InChIInChI=1S/C8H12N6S/c1-3-13-5(2)4-6(12-13)7-10-11-8(15)14(7)9/h4H,3,9H2,1-2H3,(H,11,15)
InChIKeyWNNLSLFVCWADGM-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.85
Rot. Bonds2

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

4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 23006455) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID23006455
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(-c2n[nH]c(=S)n2N)cc1C
InChIInChI=1S/C8H12N6S/c1-3-13-5(2)4-6(12-13)7-10-11-8(15)14(7)9/h4H,3,9H2,1-2H3,(H,11,15)
InChIKeyWNNLSLFVCWADGM-UHFFFAOYSA-N
XLogP0.85
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 2744201
4-amino-5-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazole-3-thiol
CID 686806
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
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
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
4-amino-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 16637160

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 23006455) is 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CCn1nc(-c2n[nH]c(=S)n2N)cc1C.
What is the InChIKey of 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WNNLSLFVCWADGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-3-13-5(2)4-6(12-13)7-10-11-8(15)14(7)9/h4H,3,9H2,1-2H3,(H,11,15).
What are the key properties of 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 224.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).