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

C12H10BrF2N3O2S — CID 107613758

IUPAC2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H10BrF2N3O2S/c1-2-10-16-17-12(21-5-11(19)20)18(10)9-4-7(14)6(13)3-8(9)15/h3-4H,2,5H2,1H3,(H,19,20)
InChIKeyQZHNHWXZQIADJH-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.05
Rot. Bonds5

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

2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107613758) has the molecular formula C12H10BrF2N3O2S and a molecular weight of 378.20 g/mol. Its IUPAC name is 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107613758
Molecular FormulaC12H10BrF2N3O2S
Molecular Weight378.20 g/mol
Exact Mass376.96
IUPAC Name2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H10BrF2N3O2S/c1-2-10-16-17-12(21-5-11(19)20)18(10)9-4-7(14)6(13)3-8(9)15/h3-4H,2,5H2,1H3,(H,19,20)
InChIKeyQZHNHWXZQIADJH-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436581
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-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[[5-ethyl-4-(3-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79049359
2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106760201
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555898
2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62908213
2-[[4-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779885
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107613758) is 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1cc(F)c(Br)cc1F.
What is the InChIKey of 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QZHNHWXZQIADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O2S/c1-2-10-16-17-12(21-5-11(19)20)18(10)9-4-7(14)6(13)3-8(9)15/h3-4H,2,5H2,1H3,(H,19,20).
What are the key properties of 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 378.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107613758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).