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

C12H10Cl2N4O3 — CID 115457375

IUPAC2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C12H10Cl2N4O3/c13-9-2-1-7(3-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6H2,(H,15,21)(H,19,20)
InChIKeyJXPFDDVSIGKUKZ-UHFFFAOYSA-N
MW329.14 g/mol
LogP1.60
Rot. Bonds5

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

2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457375) has the molecular formula C12H10Cl2N4O3 and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457375
Molecular FormulaC12H10Cl2N4O3
Molecular Weight329.14 g/mol
Exact Mass328.01
IUPAC Name2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C12H10Cl2N4O3/c13-9-2-1-7(3-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6H2,(H,15,21)(H,19,20)
InChIKeyJXPFDDVSIGKUKZ-UHFFFAOYSA-N
XLogP1.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
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-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698340
2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698552
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
2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458096
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-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 115457375) is 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is JXPFDDVSIGKUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O3/c13-9-2-1-7(3-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 329.14 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).