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

C6H5BrN4S2 — CID 107963110

IUPAC4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2csc(Br)c2)n[nH]c1=S
InChIInChI=1S/C6H5BrN4S2/c7-4-1-3(2-13-4)5-9-10-6(12)11(5)8/h1-2H,8H2,(H,10,12)
InChIKeyKPGVOUCPCWOFBV-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.15
Rot. Bonds1

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

4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 107963110) has the molecular formula C6H5BrN4S2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID107963110
Molecular FormulaC6H5BrN4S2
Molecular Weight277.17 g/mol
Exact Mass275.91
IUPAC Name4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2csc(Br)c2)n[nH]c1=S
InChIInChI=1S/C6H5BrN4S2/c7-4-1-3(2-13-4)5-9-10-6(12)11(5)8/h1-2H,8H2,(H,10,12)
InChIKeyKPGVOUCPCWOFBV-UHFFFAOYSA-N
XLogP2.15
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.15
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-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 107963110) is 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2csc(Br)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KPGVOUCPCWOFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4S2/c7-4-1-3(2-13-4)5-9-10-6(12)11(5)8/h1-2H,8H2,(H,10,12).
What are the key properties of 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.17 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107963110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).