2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid

C6H6BrF3N4O2 — CID 106463448

IUPAC2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid
SMILESCn1nnc(Br)c1C(N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H6BrF3N4O2/c1-14-2(3(7)12-13-14)5(11,4(15)16)6(8,9)10/h11H2,1H3,(H,15,16)
InChIKeyZNYGBENLQQXHIL-UHFFFAOYSA-N
MW303.04 g/mol
LogP0.38
Rot. Bonds2

About 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid

2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid (PubChem CID 106463448) has the molecular formula C6H6BrF3N4O2 and a molecular weight of 303.04 g/mol. Its IUPAC name is 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid
PubChem CID106463448
Molecular FormulaC6H6BrF3N4O2
Molecular Weight303.04 g/mol
Exact Mass301.96
IUPAC Name2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid
SMILESCn1nnc(Br)c1C(N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H6BrF3N4O2/c1-14-2(3(7)12-13-14)5(11,4(15)16)6(8,9)10/h11H2,1H3,(H,15,16)
InChIKeyZNYGBENLQQXHIL-UHFFFAOYSA-N
XLogP0.38
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.04
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-2-(5-bromo-3-methyltriazol-4-yl)pentan-2-ol
CID 106461365
1-amino-2-(5-bromo-3-methyltriazol-4-yl)-3-methylbutan-2-ol
CID 106461366
2-(5-bromo-3-methyltriazol-4-yl)acetic acid
CID 84787238
2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile
CID 84792518
2,2-difluoro-2-(1-methyltetrazol-5-yl)acetic acid
CID 115015041
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804715
2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol
CID 106463859
3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
CID 84803687
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106466016
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid (CID 106463448) is 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid is Cn1nnc(Br)c1C(N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid?
The InChIKey is ZNYGBENLQQXHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N4O2/c1-14-2(3(7)12-13-14)5(11,4(15)16)6(8,9)10/h11H2,1H3,(H,15,16).
What are the key properties of 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid?
2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid has a molecular weight of 303.04 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 106463448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).