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

C13H14N4O5S — CID 138044154

IUPAC3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)n1cncn1
InChIInChI=1S/C13H14N4O5S/c1-8(17-7-14-6-15-17)12(18)16-10-3-9(13(19)20)4-11(5-10)23(2,21)22/h3-8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyVXYHEMPDCVNZTN-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.58
Rot. Bonds5

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

3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (PubChem CID 138044154) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
PubChem CID138044154
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)n1cncn1
InChIInChI=1S/C13H14N4O5S/c1-8(17-7-14-6-15-17)12(18)16-10-3-9(13(19)20)4-11(5-10)23(2,21)22/h3-8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyVXYHEMPDCVNZTN-UHFFFAOYSA-N
XLogP0.58
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
CID 119257722
3-(methanesulfonamido)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064718
4-(phenylsulfamoyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55621765
N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 61405860
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
CID 154780295
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119257679

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (CID 138044154) is 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is CC(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)n1cncn1.
What is the InChIKey of 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is VXYHEMPDCVNZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-8(17-7-14-6-15-17)12(18)16-10-3-9(13(19)20)4-11(5-10)23(2,21)22/h3-8H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 338.35 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 138044154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).