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

C11H11FN4O3S — CID 62884133

IUPAC2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCCn1c(Sc2cc(C(=O)O)c(N)cc2F)n[nH]c1=O
InChIInChI=1S/C11H11FN4O3S/c1-2-16-10(19)14-15-11(16)20-8-3-5(9(17)18)7(13)4-6(8)12/h3-4H,2,13H2,1H3,(H,14,19)(H,17,18)
InChIKeySRESJWXJKYCDMM-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.16
Rot. Bonds4

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

2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 62884133) has the molecular formula C11H11FN4O3S and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
PubChem CID62884133
Molecular FormulaC11H11FN4O3S
Molecular Weight298.30 g/mol
Exact Mass298.05
IUPAC Name2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCCn1c(Sc2cc(C(=O)O)c(N)cc2F)n[nH]c1=O
InChIInChI=1S/C11H11FN4O3S/c1-2-16-10(19)14-15-11(16)20-8-3-5(9(17)18)7(13)4-6(8)12/h3-4H,2,13H2,1H3,(H,14,19)(H,17,18)
InChIKeySRESJWXJKYCDMM-UHFFFAOYSA-N
XLogP1.16
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 66079087
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
CID 80746862
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
CID 82989406
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55238740
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 55129290
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
CID 63802234

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid (CID 62884133) is 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid is CCn1c(Sc2cc(C(=O)O)c(N)cc2F)n[nH]c1=O.
What is the InChIKey of 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is SRESJWXJKYCDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3S/c1-2-16-10(19)14-15-11(16)20-8-3-5(9(17)18)7(13)4-6(8)12/h3-4H,2,13H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid?
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 62884133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).