2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

C14H16N4O3S — CID 120697871

IUPAC2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCSc1ccc(C)c(C(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C14H16N4O3S/c1-9-3-4-11(22-2)5-12(9)14(21)15-6-10-7-18(17-16-10)8-13(19)20/h3-5,7H,6,8H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyVQTKIGDTQATQPO-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.32
Rot. Bonds6

About 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120697871) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120697871
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCSc1ccc(C)c(C(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C14H16N4O3S/c1-9-3-4-11(22-2)5-12(9)14(21)15-6-10-7-18(17-16-10)8-13(19)20/h3-5,7H,6,8H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyVQTKIGDTQATQPO-UHFFFAOYSA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698719
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 120697871) is 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is CSc1ccc(C)c(C(=O)NCc2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is VQTKIGDTQATQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-3-4-11(22-2)5-12(9)14(21)15-6-10-7-18(17-16-10)8-13(19)20/h3-5,7H,6,8H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).