2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H7F3N4O2S — CID 65098957

IUPAC2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3N4O2S/c11-4-1-5(12)8(6(13)2-4)9-15-16-10(17(9)14)20-3-7(18)19/h1-2H,3,14H2,(H,18,19)
InChIKeyAMYNPISBWLSDQN-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.25
Rot. Bonds4

About 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 65098957) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID65098957
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3N4O2S/c11-4-1-5(12)8(6(13)2-4)9-15-16-10(17(9)14)20-3-7(18)19/h1-2H,3,14H2,(H,18,19)
InChIKeyAMYNPISBWLSDQN-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217739
2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66157363
2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070983
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
2-[[4-amino-5-(1-methyl-2-oxo-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114039741
2-[[4-amino-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071005
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60650050
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 65098957) is 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nn1c(SCC(=O)O)nnc1-c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AMYNPISBWLSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c11-4-1-5(12)8(6(13)2-4)9-15-16-10(17(9)14)20-3-7(18)19/h1-2H,3,14H2,(H,18,19).
What are the key properties of 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 304.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).