5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C10H9ClN4O3S — CID 107198695

IUPAC5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1c(Sc2c(Cl)cc(N)cc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H9ClN4O3S/c1-15-9(18)13-14-10(15)19-7-5(8(16)17)2-4(12)3-6(7)11/h2-3H,12H2,1H3,(H,13,18)(H,16,17)
InChIKeyIWXOYROSANKUQD-UHFFFAOYSA-N
MW300.73 g/mol
LogP1.19
Rot. Bonds3

About 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 107198695) has the molecular formula C10H9ClN4O3S and a molecular weight of 300.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID107198695
Molecular FormulaC10H9ClN4O3S
Molecular Weight300.73 g/mol
Exact Mass300.01
IUPAC Name5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1c(Sc2c(Cl)cc(N)cc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H9ClN4O3S/c1-15-9(18)13-14-10(15)19-7-5(8(16)17)2-4(12)3-6(7)11/h2-3H,12H2,1H3,(H,13,18)(H,16,17)
InChIKeyIWXOYROSANKUQD-UHFFFAOYSA-N
XLogP1.19
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.73
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114907618
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107198631
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021
2,2-dimethylpropyl 2-chloro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 22723907
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62947769

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 107198695) is 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1c(Sc2c(Cl)cc(N)cc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is IWXOYROSANKUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3S/c1-15-9(18)13-14-10(15)19-7-5(8(16)17)2-4(12)3-6(7)11/h2-3H,12H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 300.73 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 107198695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).