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

C12H9BrN4O3S — CID 107791491

IUPAC2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-n2c(CO)nnc2SCC(=O)O)c(Br)c1
InChIInChI=1S/C12H9BrN4O3S/c13-8-3-7(4-14)1-2-9(8)17-10(5-18)15-16-12(17)21-6-11(19)20/h1-3,18H,5-6H2,(H,19,20)
InChIKeyAZJJZPIFRIYRTR-UHFFFAOYSA-N
MW369.20 g/mol
LogP1.57
Rot. Bonds5

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

2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107791491) has the molecular formula C12H9BrN4O3S and a molecular weight of 369.20 g/mol. Its IUPAC name is 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107791491
Molecular FormulaC12H9BrN4O3S
Molecular Weight369.20 g/mol
Exact Mass367.96
IUPAC Name2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-n2c(CO)nnc2SCC(=O)O)c(Br)c1
InChIInChI=1S/C12H9BrN4O3S/c13-8-3-7(4-14)1-2-9(8)17-10(5-18)15-16-12(17)21-6-11(19)20/h1-3,18H,5-6H2,(H,19,20)
InChIKeyAZJJZPIFRIYRTR-UHFFFAOYSA-N
XLogP1.57
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075333
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107613758
2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62908213
2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107809539
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
CID 104714654
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436581

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107791491) is 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is N#Cc1ccc(-n2c(CO)nnc2SCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AZJJZPIFRIYRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3S/c13-8-3-7(4-14)1-2-9(8)17-10(5-18)15-16-12(17)21-6-11(19)20/h1-3,18H,5-6H2,(H,19,20).
What are the key properties of 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 369.20 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107791491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).