2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C6H7BrF3N5O — CID 103098574

IUPAC2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNc1nc(Br)n(CC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C6H7BrF3N5O/c7-4-13-5(11)14-15(4)1-3(16)12-2-6(8,9)10/h1-2H2,(H2,11,14)(H,12,16)
InChIKeyKEIPPACAUAKBFJ-UHFFFAOYSA-N
MW302.05 g/mol
LogP0.30
Rot. Bonds3

About 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 103098574) has the molecular formula C6H7BrF3N5O and a molecular weight of 302.05 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID103098574
Molecular FormulaC6H7BrF3N5O
Molecular Weight302.05 g/mol
Exact Mass300.98
IUPAC Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNc1nc(Br)n(CC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C6H7BrF3N5O/c7-4-13-5(11)14-15(4)1-3(16)12-2-6(8,9)10/h1-2H2,(H2,11,14)(H,12,16)
InChIKeyKEIPPACAUAKBFJ-UHFFFAOYSA-N
XLogP0.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 103098574) is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is Nc1nc(Br)n(CC(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KEIPPACAUAKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N5O/c7-4-13-5(11)14-15(4)1-3(16)12-2-6(8,9)10/h1-2H2,(H2,11,14)(H,12,16).
What are the key properties of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 302.05 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 103098574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).