2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H7BrN4O3S — CID 82713310

IUPAC2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1cc(Br)ccc1-n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H7BrN4O3S/c12-7-1-2-8(6(3-7)4-13)16-10(19)14-15-11(16)20-5-9(17)18/h1-3H,5H2,(H,14,19)(H,17,18)
InChIKeyPJZZHFQESBEALP-UHFFFAOYSA-N
MW355.17 g/mol
LogP1.37
Rot. Bonds4

About 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 82713310) has the molecular formula C11H7BrN4O3S and a molecular weight of 355.17 g/mol. Its IUPAC name is 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID82713310
Molecular FormulaC11H7BrN4O3S
Molecular Weight355.17 g/mol
Exact Mass353.94
IUPAC Name2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1cc(Br)ccc1-n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H7BrN4O3S/c12-7-1-2-8(6(3-7)4-13)16-10(19)14-15-11(16)20-5-9(17)18/h1-3H,5H2,(H,14,19)(H,17,18)
InChIKeyPJZZHFQESBEALP-UHFFFAOYSA-N
XLogP1.37
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(2,5-dibromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129885
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62898801
2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79772080
2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114223154
2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82858749
2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103416880
2-[[4-(3-bromo-4-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63334369
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570
1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 82702738
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114840843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 82713310) is 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is N#Cc1cc(Br)ccc1-n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PJZZHFQESBEALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O3S/c12-7-1-2-8(6(3-7)4-13)16-10(19)14-15-11(16)20-5-9(17)18/h1-3H,5H2,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 355.17 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 82713310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).