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

C11H11FN4O3S — CID 64573511

IUPAC2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(F)ccc1-n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C11H11FN4O3S/c1-19-8-4-6(12)2-3-7(8)16-10(13)14-15-11(16)20-5-9(17)18/h2-4H,5H2,1H3,(H2,13,14)(H,17,18)
InChIKeyBVDCUUUUEHJXMB-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.17
Rot. Bonds5

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

2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573511) has the molecular formula C11H11FN4O3S and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573511
Molecular FormulaC11H11FN4O3S
Molecular Weight298.30 g/mol
Exact Mass298.05
IUPAC Name2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(F)ccc1-n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C11H11FN4O3S/c1-19-8-4-6(12)2-3-7(8)16-10(13)14-15-11(16)20-5-9(17)18/h2-4H,5H2,1H3,(H2,13,14)(H,17,18)
InChIKeyBVDCUUUUEHJXMB-UHFFFAOYSA-N
XLogP1.17
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[5-amino-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571351
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572837
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104728419
2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
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-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573511) is 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(F)ccc1-n1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BVDCUUUUEHJXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3S/c1-19-8-4-6(12)2-3-7(8)16-10(13)14-15-11(16)20-5-9(17)18/h2-4H,5H2,1H3,(H2,13,14)(H,17,18).
What are the key properties of 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).