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

C12H10N4S2 — CID 25198769

IUPAC4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(-c3ccccc3)s2)n[nH]c1=S
InChIInChI=1S/C12H10N4S2/c13-16-11(14-15-12(16)17)10-7-6-9(18-10)8-4-2-1-3-5-8/h1-7H,13H2,(H,15,17)
InChIKeyJELRVIOFWGETTC-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.05
Rot. Bonds2

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

4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 25198769) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID25198769
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(-c3ccccc3)s2)n[nH]c1=S
InChIInChI=1S/C12H10N4S2/c13-16-11(14-15-12(16)17)10-7-6-9(18-10)8-4-2-1-3-5-8/h1-7H,13H2,(H,15,17)
InChIKeyJELRVIOFWGETTC-UHFFFAOYSA-N
XLogP3.05
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.05
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-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 25198769) is 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccc(-c3ccccc3)s2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JELRVIOFWGETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c13-16-11(14-15-12(16)17)10-7-6-9(18-10)8-4-2-1-3-5-8/h1-7H,13H2,(H,15,17).
What are the key properties of 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 274.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 25198769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).