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

C10H9ClN4O2S — CID 107198453

IUPAC5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1cnnc1Sc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C10H9ClN4O2S/c1-15-4-13-14-10(15)18-8-6(9(16)17)2-5(12)3-7(8)11/h2-4H,12H2,1H3,(H,16,17)
InChIKeyVNQPTKKNUVPPKU-UHFFFAOYSA-N
MW284.73 g/mol
LogP1.90
Rot. Bonds3

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

5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 107198453) has the molecular formula C10H9ClN4O2S and a molecular weight of 284.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID107198453
Molecular FormulaC10H9ClN4O2S
Molecular Weight284.73 g/mol
Exact Mass284.01
IUPAC Name5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1cnnc1Sc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C10H9ClN4O2S/c1-15-4-13-14-10(15)18-8-6(9(16)17)2-5(12)3-7(8)11/h2-4H,12H2,1H3,(H,16,17)
InChIKeyVNQPTKKNUVPPKU-UHFFFAOYSA-N
XLogP1.90
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
CID 83184785
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
CID 107198842
3-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 105382764
methyl 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61307726
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
CID 64622923
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 107198453) is 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1cnnc1Sc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is VNQPTKKNUVPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2S/c1-15-4-13-14-10(15)18-8-6(9(16)17)2-5(12)3-7(8)11/h2-4H,12H2,1H3,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 284.73 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 107198453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).