2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H12BrN3O2S — CID 53263255

IUPAC2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cccc(Br)c1
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(8-4-3-5-9(13)6-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyIWVOGZUAEDYZJP-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.90
Rot. Bonds5

About 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53263255) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID53263255
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cccc(Br)c1
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(8-4-3-5-9(13)6-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyIWVOGZUAEDYZJP-UHFFFAOYSA-N
XLogP2.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939444
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
2-[[5-(4-chloro-3-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107989338
N-(2,5-dibromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3879951
methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate
CID 38112760
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 21371150
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
CID 56694766
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53263255) is 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1cccc(Br)c1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IWVOGZUAEDYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-16-11(8-4-3-5-9(13)6-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 342.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).