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

C11H11FN4O2S — CID 55198841

IUPAC2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCc1nnc(Sc2cc(C(=O)O)c(N)cc2F)n1C
InChIInChI=1S/C11H11FN4O2S/c1-5-14-15-11(16(5)2)19-9-3-6(10(17)18)8(13)4-7(9)12/h3-4H,13H2,1-2H3,(H,17,18)
InChIKeyBBICDZKXRGKLKM-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.69
Rot. Bonds3

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

2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 55198841) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
PubChem CID55198841
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCc1nnc(Sc2cc(C(=O)O)c(N)cc2F)n1C
InChIInChI=1S/C11H11FN4O2S/c1-5-14-15-11(16(5)2)19-9-3-6(10(17)18)8(13)4-7(9)12/h3-4H,13H2,1-2H3,(H,17,18)
InChIKeyBBICDZKXRGKLKM-UHFFFAOYSA-N
XLogP1.69
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid (CID 55198841) is 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid is Cc1nnc(Sc2cc(C(=O)O)c(N)cc2F)n1C.
What is the InChIKey of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is BBICDZKXRGKLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-5-14-15-11(16(5)2)19-9-3-6(10(17)18)8(13)4-7(9)12/h3-4H,13H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 55198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).