2-(3-bromo-1,2,4-triazol-1-yl)acetic acid

C4H4BrN3O2 — CID 86208004

IUPAC2-(3-bromo-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(Br)n1
InChIInChI=1S/C4H4BrN3O2/c5-4-6-2-8(7-4)1-3(9)10/h2H,1H2,(H,9,10)
InChIKeyTYKYXRSIWMDNCQ-UHFFFAOYSA-N
MW206.00 g/mol
LogP0.13
Rot. Bonds2

About 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid

2-(3-bromo-1,2,4-triazol-1-yl)acetic acid (PubChem CID 86208004) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-1,2,4-triazol-1-yl)acetic acid
PubChem CID86208004
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name2-(3-bromo-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(Br)n1
InChIInChI=1S/C4H4BrN3O2/c5-4-6-2-8(7-4)1-3(9)10/h2H,1H2,(H,9,10)
InChIKeyTYKYXRSIWMDNCQ-UHFFFAOYSA-N
XLogP0.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.00
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid (CID 86208004) is 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid is O=C(O)Cn1cnc(Br)n1.
What is the InChIKey of 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is TYKYXRSIWMDNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c5-4-6-2-8(7-4)1-3(9)10/h2H,1H2,(H,9,10).
What are the key properties of 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid?
2-(3-bromo-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 206.00 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 86208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).