2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one

C8H11N5O2 — CID 161460303

IUPAC2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one
SMILESNCCCn1cc(C2=NCC(=O)O2)nn1
InChIInChI=1S/C8H11N5O2/c9-2-1-3-13-5-6(11-12-13)8-10-4-7(14)15-8/h5H,1-4,9H2
InChIKeyJBEMMTAYMZIGSO-UHFFFAOYSA-N
MW209.21 g/mol
LogP-1.07
Rot. Bonds4

About 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one

2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one (PubChem CID 161460303) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one
PubChem CID161460303
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one
SMILESNCCCn1cc(C2=NCC(=O)O2)nn1
InChIInChI=1S/C8H11N5O2/c9-2-1-3-13-5-6(11-12-13)8-10-4-7(14)15-8/h5H,1-4,9H2
InChIKeyJBEMMTAYMZIGSO-UHFFFAOYSA-N
XLogP-1.07
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one?
The IUPAC name of 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one (CID 161460303) is 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one is NCCCn1cc(C2=NCC(=O)O2)nn1.
What is the InChIKey of 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one?
The InChIKey is JBEMMTAYMZIGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c9-2-1-3-13-5-6(11-12-13)8-10-4-7(14)15-8/h5H,1-4,9H2.
What are the key properties of 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one?
2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one has a molecular weight of 209.21 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 161460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).