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

C10H8N4S2 — CID 61406469

IUPAC4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C10H8N4S2/c11-14-9(12-13-10(14)15)8-5-6-3-1-2-4-7(6)16-8/h1-5H,11H2,(H,13,15)
InChIKeyPPXVZDAEYNQXFM-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.54
Rot. Bonds1

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

4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 61406469) has the molecular formula C10H8N4S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID61406469
Molecular FormulaC10H8N4S2
Molecular Weight248.34 g/mol
Exact Mass248.02
IUPAC Name4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C10H8N4S2/c11-14-9(12-13-10(14)15)8-5-6-3-1-2-4-7(6)16-8/h1-5H,11H2,(H,13,15)
InChIKeyPPXVZDAEYNQXFM-UHFFFAOYSA-N
XLogP2.54
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 61406469) is 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2cc3ccccc3s2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PPXVZDAEYNQXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S2/c11-14-9(12-13-10(14)15)8-5-6-3-1-2-4-7(6)16-8/h1-5H,11H2,(H,13,15).
What are the key properties of 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 248.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61406469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).