2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C8H5BrF3N5 — CID 177237730

IUPAC2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(C(F)(F)F)nn1-c1cncc(Br)c1
InChIInChI=1S/C8H5BrF3N5/c9-4-1-5(3-14-2-4)17-7(13)15-6(16-17)8(10,11)12/h1-3H,(H2,13,15,16)
InChIKeyNUKAALMPESGSDS-UHFFFAOYSA-N
MW308.06 g/mol
LogP2.03
Rot. Bonds1

About 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine

2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 177237730) has the molecular formula C8H5BrF3N5 and a molecular weight of 308.06 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID177237730
Molecular FormulaC8H5BrF3N5
Molecular Weight308.06 g/mol
Exact Mass306.97
IUPAC Name2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(C(F)(F)F)nn1-c1cncc(Br)c1
InChIInChI=1S/C8H5BrF3N5/c9-4-1-5(3-14-2-4)17-7(13)15-6(16-17)8(10,11)12/h1-3H,(H2,13,15,16)
InChIKeyNUKAALMPESGSDS-UHFFFAOYSA-N
XLogP2.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.06
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 177237730) is 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Nc1nc(C(F)(F)F)nn1-c1cncc(Br)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is NUKAALMPESGSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3N5/c9-4-1-5(3-14-2-4)17-7(13)15-6(16-17)8(10,11)12/h1-3H,(H2,13,15,16).
What are the key properties of 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 308.06 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 177237730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).