2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid

C9H16N4O2 — CID 107461296

IUPAC2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
SMILESCN(C)CCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C9H16N4O2/c1-12(2)4-3-5-13-7-8(10-11-13)6-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyGCSBMHZCULJCDG-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.14
Rot. Bonds6

About 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid

2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid (PubChem CID 107461296) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
PubChem CID107461296
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
SMILESCN(C)CCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C9H16N4O2/c1-12(2)4-3-5-13-7-8(10-11-13)6-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyGCSBMHZCULJCDG-UHFFFAOYSA-N
XLogP-0.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid (CID 107461296) is 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid is CN(C)CCCn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid?
The InChIKey is GCSBMHZCULJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-12(2)4-3-5-13-7-8(10-11-13)6-9(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid?
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid has a molecular weight of 212.25 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).