3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione

C12H9BrN4S — CID 81260125

IUPAC3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C12H9BrN4S/c13-9-3-1-8-6-10(4-2-7(8)5-9)17-11(14)15-16-12(17)18/h1-6H,(H2,14,15)(H,16,18)
InChIKeyCVALWERFCKRQHL-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.43
Rot. Bonds1

About 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione

3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 81260125) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID81260125
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C12H9BrN4S/c13-9-3-1-8-6-10(4-2-7(8)5-9)17-11(14)15-16-12(17)18/h1-6H,(H2,14,15)(H,16,18)
InChIKeyCVALWERFCKRQHL-UHFFFAOYSA-N
XLogP3.43
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (CID 81260125) is 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CVALWERFCKRQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c13-9-3-1-8-6-10(4-2-7(8)5-9)17-11(14)15-16-12(17)18/h1-6H,(H2,14,15)(H,16,18).
What are the key properties of 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 321.20 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 81260125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).