2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H8BrN5O2S — CID 29070983

IUPAC2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1cncc(Br)c1
InChIInChI=1S/C9H8BrN5O2S/c10-6-1-5(2-12-3-6)8-13-14-9(15(8)11)18-4-7(16)17/h1-3H,4,11H2,(H,16,17)
InChIKeyQBHUYCZMSIZBBG-UHFFFAOYSA-N
MW330.17 g/mol
LogP0.99
Rot. Bonds4

About 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29070983) has the molecular formula C9H8BrN5O2S and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29070983
Molecular FormulaC9H8BrN5O2S
Molecular Weight330.17 g/mol
Exact Mass328.96
IUPAC Name2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1cncc(Br)c1
InChIInChI=1S/C9H8BrN5O2S/c10-6-1-5(2-12-3-6)8-13-14-9(15(8)11)18-4-7(16)17/h1-3H,4,11H2,(H,16,17)
InChIKeyQBHUYCZMSIZBBG-UHFFFAOYSA-N
XLogP0.99
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 111434538
2-[[4-amino-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071005
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217739
2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
2-[[4-amino-5-(1-methyl-2-oxo-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114039741
2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65098957
2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55238398
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29070983) is 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nn1c(SCC(=O)O)nnc1-c1cncc(Br)c1.
What is the InChIKey of 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QBHUYCZMSIZBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2S/c10-6-1-5(2-12-3-6)8-13-14-9(15(8)11)18-4-7(16)17/h1-3H,4,11H2,(H,16,17).
What are the key properties of 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 330.17 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29070983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).