3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C9H11N5O2 — CID 63346716

IUPAC3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H11N5O2/c1-3-6(5(2)15)9-12-8(14-16-9)7-10-4-11-13-7/h4,6H,3H2,1-2H3,(H,10,11,13)
InChIKeyANRKJJUUEZJCCB-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.94
Rot. Bonds4

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

3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63346716) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63346716
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H11N5O2/c1-3-6(5(2)15)9-12-8(14-16-9)7-10-4-11-13-7/h4,6H,3H2,1-2H3,(H,10,11,13)
InChIKeyANRKJJUUEZJCCB-UHFFFAOYSA-N
XLogP0.94
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104899989
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222379
5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944290
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
N-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63560671
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344368
5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 167818957
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344808
(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 30052630
N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide
CID 125434391
1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75444060
1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea
CID 97239707

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63346716) is 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCC(C(C)=O)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is ANRKJJUUEZJCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-6(5(2)15)9-12-8(14-16-9)7-10-4-11-13-7/h4,6H,3H2,1-2H3,(H,10,11,13).
What are the key properties of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 221.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63346716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).