2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

C9H6BrN7O2S — CID 103099233

IUPAC2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(Cn2nc([N+](=O)[O-])nc2Br)nc2sccc12
InChIInChI=1S/C9H6BrN7O2S/c10-8-14-9(17(18)19)15-16(8)3-5-12-6(11)4-1-2-20-7(4)13-5/h1-2H,3H2,(H2,11,12,13)
InChIKeyJESIRNVEEXMIRP-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.58
Rot. Bonds3

About 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 103099233) has the molecular formula C9H6BrN7O2S and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID103099233
Molecular FormulaC9H6BrN7O2S
Molecular Weight356.17 g/mol
Exact Mass354.95
IUPAC Name2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(Cn2nc([N+](=O)[O-])nc2Br)nc2sccc12
InChIInChI=1S/C9H6BrN7O2S/c10-8-14-9(17(18)19)15-16(8)3-5-12-6(11)4-1-2-20-7(4)13-5/h1-2H,3H2,(H2,11,12,13)
InChIKeyJESIRNVEEXMIRP-UHFFFAOYSA-N
XLogP1.58
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 103099233) is 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is Nc1nc(Cn2nc([N+](=O)[O-])nc2Br)nc2sccc12.
What is the InChIKey of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JESIRNVEEXMIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN7O2S/c10-8-14-9(17(18)19)15-16(8)3-5-12-6(11)4-1-2-20-7(4)13-5/h1-2H,3H2,(H2,11,12,13).
What are the key properties of 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 356.17 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 103099233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).