2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine

C9H12N6O2 — CID 66434416

IUPAC2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESc1n[nH]c(-c2noc(CC3CNCCO3)n2)n1
InChIInChI=1S/C9H12N6O2/c1-2-16-6(4-10-1)3-7-13-9(15-17-7)8-11-5-12-14-8/h5-6,10H,1-4H2,(H,11,12,14)
InChIKeyQNRSSVLDCOEGGJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.61
Rot. Bonds3

About 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine

2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (PubChem CID 66434416) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
PubChem CID66434416
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESc1n[nH]c(-c2noc(CC3CNCCO3)n2)n1
InChIInChI=1S/C9H12N6O2/c1-2-16-6(4-10-1)3-7-13-9(15-17-7)8-11-5-12-14-8/h5-6,10H,1-4H2,(H,11,12,14)
InChIKeyQNRSSVLDCOEGGJ-UHFFFAOYSA-N
XLogP-0.61
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The IUPAC name of 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (CID 66434416) is 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.
What is the SMILES notation for 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The canonical SMILES for 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is c1n[nH]c(-c2noc(CC3CNCCO3)n2)n1.
What is the InChIKey of 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The InChIKey is QNRSSVLDCOEGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-2-16-6(4-10-1)3-7-13-9(15-17-7)8-11-5-12-14-8/h5-6,10H,1-4H2,(H,11,12,14).
What are the key properties of 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine has a molecular weight of 236.23 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is sourced from PubChem (CID 66434416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).