2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid

C12H12ClN5O3 — CID 115458112

IUPAC2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESNc1ccc(C(=O)NCc2cn(CC(=O)O)nn2)cc1Cl
InChIInChI=1S/C12H12ClN5O3/c13-9-3-7(1-2-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6,14H2,(H,15,21)(H,19,20)
InChIKeyIRLYQFJAIOJIMP-UHFFFAOYSA-N
MW309.71 g/mol
LogP0.53
Rot. Bonds5

About 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458112) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115458112
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESNc1ccc(C(=O)NCc2cn(CC(=O)O)nn2)cc1Cl
InChIInChI=1S/C12H12ClN5O3/c13-9-3-7(1-2-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6,14H2,(H,15,21)(H,19,20)
InChIKeyIRLYQFJAIOJIMP-UHFFFAOYSA-N
XLogP0.53
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698505
2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458096
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
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-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698151
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 115458112) is 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid is Nc1ccc(C(=O)NCc2cn(CC(=O)O)nn2)cc1Cl.
What is the InChIKey of 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is IRLYQFJAIOJIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-9-3-7(1-2-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6,14H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 309.71 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).