2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid

C12H12ClN3O4S — CID 43524939

IUPAC2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)n1C
InChIInChI=1S/C12H12ClN3O4S/c1-7-14-15-11(16(7)2)6-21(19,20)8-3-4-10(13)9(5-8)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyZZGRYNRAHPQTCV-UHFFFAOYSA-N
MW329.77 g/mol
LogP1.45
Rot. Bonds4

About 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid

2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 43524939) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID43524939
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)n1C
InChIInChI=1S/C12H12ClN3O4S/c1-7-14-15-11(16(7)2)6-21(19,20)8-3-4-10(13)9(5-8)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyZZGRYNRAHPQTCV-UHFFFAOYSA-N
XLogP1.45
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323811
2-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 107090502
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 86945375
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407069
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 107090475

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid (CID 43524939) is 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid is Cc1nnc(CS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)n1C.
What is the InChIKey of 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is ZZGRYNRAHPQTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-7-14-15-11(16(7)2)6-21(19,20)8-3-4-10(13)9(5-8)12(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid?
2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 329.77 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43524939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).