[4-(hydroxymethyl)triazol-1-yl] propanoate

C6H9N3O3 — CID 174499685

IUPAC[4-(hydroxymethyl)triazol-1-yl] propanoate
SMILESCCC(=O)On1cc(CO)nn1
InChIInChI=1S/C6H9N3O3/c1-2-6(11)12-9-3-5(4-10)7-8-9/h3,10H,2,4H2,1H3
InChIKeyZCMGXMPKUBEHKE-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.86
Rot. Bonds3

About [4-(hydroxymethyl)triazol-1-yl] propanoate

[4-(hydroxymethyl)triazol-1-yl] propanoate (PubChem CID 174499685) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is [4-(hydroxymethyl)triazol-1-yl] propanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)triazol-1-yl] propanoate
PubChem CID174499685
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name[4-(hydroxymethyl)triazol-1-yl] propanoate
SMILESCCC(=O)On1cc(CO)nn1
InChIInChI=1S/C6H9N3O3/c1-2-6(11)12-9-3-5(4-10)7-8-9/h3,10H,2,4H2,1H3
InChIKeyZCMGXMPKUBEHKE-UHFFFAOYSA-N
XLogP-0.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)triazol-1-yl] propanoate?
The IUPAC name of [4-(hydroxymethyl)triazol-1-yl] propanoate (CID 174499685) is [4-(hydroxymethyl)triazol-1-yl] propanoate.
What is the SMILES notation for [4-(hydroxymethyl)triazol-1-yl] propanoate?
The canonical SMILES for [4-(hydroxymethyl)triazol-1-yl] propanoate is CCC(=O)On1cc(CO)nn1.
What is the InChIKey of [4-(hydroxymethyl)triazol-1-yl] propanoate?
The InChIKey is ZCMGXMPKUBEHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-6(11)12-9-3-5(4-10)7-8-9/h3,10H,2,4H2,1H3.
What are the key properties of [4-(hydroxymethyl)triazol-1-yl] propanoate?
[4-(hydroxymethyl)triazol-1-yl] propanoate has a molecular weight of 171.16 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)triazol-1-yl] propanoate is sourced from PubChem (CID 174499685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).