2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid

C13H14Cl2N4O2 — CID 122036737

IUPAC2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H14Cl2N4O2/c1-8(13(20)21)18(2)6-9-7-19(17-16-9)10-3-4-11(14)12(15)5-10/h3-5,7-8H,6H2,1-2H3,(H,20,21)
InChIKeyNOIAGNBTGXXKRO-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.48
Rot. Bonds5

About 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid (PubChem CID 122036737) has the molecular formula C13H14Cl2N4O2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
PubChem CID122036737
Molecular FormulaC13H14Cl2N4O2
Molecular Weight329.19 g/mol
Exact Mass328.05
IUPAC Name2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H14Cl2N4O2/c1-8(13(20)21)18(2)6-9-7-19(17-16-9)10-3-4-11(14)12(15)5-10/h3-5,7-8H,6H2,1-2H3,(H,20,21)
InChIKeyNOIAGNBTGXXKRO-UHFFFAOYSA-N
XLogP2.48
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid (CID 122036737) is 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid?
The InChIKey is NOIAGNBTGXXKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2/c1-8(13(20)21)18(2)6-9-7-19(17-16-9)10-3-4-11(14)12(15)5-10/h3-5,7-8H,6H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid?
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).