5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C9H13N5O2 — CID 62945300

IUPAC5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCCCOCCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H13N5O2/c1-2-4-15-5-3-7-12-9(14-16-7)8-10-6-11-13-8/h6H,2-5H2,1H3,(H,10,11,13)
InChIKeyUPCZUUMGWUSWKC-UHFFFAOYSA-N
MW223.24 g/mol
LogP0.82
Rot. Bonds6

About 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62945300) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62945300
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCCCOCCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H13N5O2/c1-2-4-15-5-3-7-12-9(14-16-7)8-10-6-11-13-8/h6H,2-5H2,1H3,(H,10,11,13)
InChIKeyUPCZUUMGWUSWKC-UHFFFAOYSA-N
XLogP0.82
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62945300) is 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is CCCOCCc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is UPCZUUMGWUSWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-2-4-15-5-3-7-12-9(14-16-7)8-10-6-11-13-8/h6H,2-5H2,1H3,(H,10,11,13).
What are the key properties of 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 223.24 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62945300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).