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

C9H13N5O2 — CID 63346252

IUPAC1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H13N5O2/c1-2-3-6(15)4-7-12-9(14-16-7)8-10-5-11-13-8/h5-6,15H,2-4H2,1H3,(H,10,11,13)
InChIKeyBBCKOUVPRYYGAD-UHFFFAOYSA-N
MW223.24 g/mol
LogP0.56
Rot. Bonds5

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

1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (PubChem CID 63346252) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
PubChem CID63346252
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H13N5O2/c1-2-3-6(15)4-7-12-9(14-16-7)8-10-5-11-13-8/h5-6,15H,2-4H2,1H3,(H,10,11,13)
InChIKeyBBCKOUVPRYYGAD-UHFFFAOYSA-N
XLogP0.56
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (CID 63346252) is 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.
What is the SMILES notation for 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The canonical SMILES for 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is CCCC(O)Cc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The InChIKey is BBCKOUVPRYYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-2-3-6(15)4-7-12-9(14-16-7)8-10-5-11-13-8/h5-6,15H,2-4H2,1H3,(H,10,11,13).
What are the key properties of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol has a molecular weight of 223.24 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is sourced from PubChem (CID 63346252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).