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

C8H12N6S — CID 850409

IUPAC4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C8H12N6S/c1-3-13-6(4-5(2)12-13)7-10-11-8(15)14(7)9/h4H,3,9H2,1-2H3,(H,11,15)
InChIKeyULFUQRBHCCQJNI-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.85
Rot. Bonds2

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

4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 850409) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID850409
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C8H12N6S/c1-3-13-6(4-5(2)12-13)7-10-11-8(15)14(7)9/h4H,3,9H2,1-2H3,(H,11,15)
InChIKeyULFUQRBHCCQJNI-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 850409) is 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CCn1nc(C)cc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ULFUQRBHCCQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-3-13-6(4-5(2)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-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-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-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 850409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).