2-(5-bromo-3-methyltriazol-4-yl)acetic acid

C5H6BrN3O2 — CID 84787238

IUPAC2-(5-bromo-3-methyltriazol-4-yl)acetic acid
SMILESCn1nnc(Br)c1CC(=O)O
InChIInChI=1S/C5H6BrN3O2/c1-9-3(2-4(10)11)5(6)7-8-9/h2H2,1H3,(H,10,11)
InChIKeyYQZLANGDAVSSHS-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.20
Rot. Bonds2

About 2-(5-bromo-3-methyltriazol-4-yl)acetic acid

2-(5-bromo-3-methyltriazol-4-yl)acetic acid (PubChem CID 84787238) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)acetic acid
PubChem CID84787238
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)acetic acid
SMILESCn1nnc(Br)c1CC(=O)O
InChIInChI=1S/C5H6BrN3O2/c1-9-3(2-4(10)11)5(6)7-8-9/h2H2,1H3,(H,10,11)
InChIKeyYQZLANGDAVSSHS-UHFFFAOYSA-N
XLogP0.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-3-methyltriazol-4-yl)propan-1-amine
CID 84786450
4-bromo-5-(3-bromobutyl)-1-methyltriazole
CID 106463580
2-(1-tert-butyltetrazol-5-yl)acetic acid
CID 83876391
3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
CID 84803687
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461479
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole
CID 106463586
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
(E)-4-(5-bromo-3-methyltriazol-4-yl)-2-oxobut-3-enoic acid
CID 130586334
4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
CID 106463463
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)acetic acid (CID 84787238) is 2-(5-bromo-3-methyltriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)acetic acid is Cn1nnc(Br)c1CC(=O)O.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)acetic acid?
The InChIKey is YQZLANGDAVSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-9-3(2-4(10)11)5(6)7-8-9/h2H2,1H3,(H,10,11).
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)acetic acid?
2-(5-bromo-3-methyltriazol-4-yl)acetic acid has a molecular weight of 220.03 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)acetic acid is sourced from PubChem (CID 84787238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).