2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid

C12H14N4O4S — CID 115457920

IUPAC2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O4S/c1-21(19,20)11-5-3-2-4-10(11)13-6-9-7-16(15-14-9)8-12(17)18/h2-5,7,13H,6,8H2,1H3,(H,17,18)
InChIKeyWIXVPBSPAWSRET-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.38
Rot. Bonds6

About 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid

2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457920) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
PubChem CID115457920
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O4S/c1-21(19,20)11-5-3-2-4-10(11)13-6-9-7-16(15-14-9)8-12(17)18/h2-5,7,13H,6,8H2,1H3,(H,17,18)
InChIKeyWIXVPBSPAWSRET-UHFFFAOYSA-N
XLogP0.38
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
CID 115457868
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide
CID 66270952
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697865
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
CID 114901173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid (CID 115457920) is 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid is CS(=O)(=O)c1ccccc1NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid?
The InChIKey is WIXVPBSPAWSRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-21(19,20)11-5-3-2-4-10(11)13-6-9-7-16(15-14-9)8-12(17)18/h2-5,7,13H,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid has a molecular weight of 310.34 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).