3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C8H12N6OS — CID 64571321

IUPAC3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1cc(-n2c(N)n[nH]c2=S)cn1
InChIInChI=1S/C8H12N6OS/c1-15-3-2-13-5-6(4-10-13)14-7(9)11-12-8(14)16/h4-5H,2-3H2,1H3,(H2,9,11)(H,12,16)
InChIKeyFIFYRKSXJIWFDJ-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.35
Rot. Bonds4

About 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 64571321) has the molecular formula C8H12N6OS and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID64571321
Molecular FormulaC8H12N6OS
Molecular Weight240.29 g/mol
Exact Mass240.08
IUPAC Name3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1cc(-n2c(N)n[nH]c2=S)cn1
InChIInChI=1S/C8H12N6OS/c1-15-3-2-13-5-6(4-10-13)14-7(9)11-12-8(14)16/h4-5H,2-3H2,1H3,(H2,9,11)(H,12,16)
InChIKeyFIFYRKSXJIWFDJ-UHFFFAOYSA-N
XLogP0.35
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 64571321) is 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is COCCn1cc(-n2c(N)n[nH]c2=S)cn1.
What is the InChIKey of 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FIFYRKSXJIWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6OS/c1-15-3-2-13-5-6(4-10-13)14-7(9)11-12-8(14)16/h4-5H,2-3H2,1H3,(H2,9,11)(H,12,16).
What are the key properties of 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 240.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).