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

C10H7F3N4O2S — CID 64572837

IUPAC2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3N4O2S/c11-5-1-4(2-6(12)8(5)13)17-9(14)15-16-10(17)20-3-7(18)19/h1-2H,3H2,(H2,14,15)(H,18,19)
InChIKeyDTRFCCXJMCGRSJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.44
Rot. Bonds4

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

2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572837) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572837
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3N4O2S/c11-5-1-4(2-6(12)8(5)13)17-9(14)15-16-10(17)20-3-7(18)19/h1-2H,3H2,(H2,14,15)(H,18,19)
InChIKeyDTRFCCXJMCGRSJ-UHFFFAOYSA-N
XLogP1.44
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
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-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573034
2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571776
2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573511
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436581
2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104728419
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436380

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572837) is 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DTRFCCXJMCGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c11-5-1-4(2-6(12)8(5)13)17-9(14)15-16-10(17)20-3-7(18)19/h1-2H,3H2,(H2,14,15)(H,18,19).
What are the key properties of 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 304.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).