2-[3-(triazol-1-yl)propylamino]acetic acid

C7H12N4O2 — CID 89395959

IUPAC2-[3-(triazol-1-yl)propylamino]acetic acid
SMILESO=C(O)CNCCCn1ccnn1
InChIInChI=1S/C7H12N4O2/c12-7(13)6-8-2-1-4-11-5-3-9-10-11/h3,5,8H,1-2,4,6H2,(H,12,13)
InChIKeyONAHGDYPTXDRFB-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.66
Rot. Bonds6

About 2-[3-(triazol-1-yl)propylamino]acetic acid

2-[3-(triazol-1-yl)propylamino]acetic acid (PubChem CID 89395959) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-[3-(triazol-1-yl)propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(triazol-1-yl)propylamino]acetic acid
PubChem CID89395959
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name2-[3-(triazol-1-yl)propylamino]acetic acid
SMILESO=C(O)CNCCCn1ccnn1
InChIInChI=1S/C7H12N4O2/c12-7(13)6-8-2-1-4-11-5-3-9-10-11/h3,5,8H,1-2,4,6H2,(H,12,13)
InChIKeyONAHGDYPTXDRFB-UHFFFAOYSA-N
XLogP-0.66
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(triazol-1-yl)propylamino]acetic acid?
The IUPAC name of 2-[3-(triazol-1-yl)propylamino]acetic acid (CID 89395959) is 2-[3-(triazol-1-yl)propylamino]acetic acid.
What is the SMILES notation for 2-[3-(triazol-1-yl)propylamino]acetic acid?
The canonical SMILES for 2-[3-(triazol-1-yl)propylamino]acetic acid is O=C(O)CNCCCn1ccnn1.
What is the InChIKey of 2-[3-(triazol-1-yl)propylamino]acetic acid?
The InChIKey is ONAHGDYPTXDRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c12-7(13)6-8-2-1-4-11-5-3-9-10-11/h3,5,8H,1-2,4,6H2,(H,12,13).
What are the key properties of 2-[3-(triazol-1-yl)propylamino]acetic acid?
2-[3-(triazol-1-yl)propylamino]acetic acid has a molecular weight of 184.20 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(triazol-1-yl)propylamino]acetic acid is sourced from PubChem (CID 89395959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).