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

C7H7F2N5O2 — CID 63345626

IUPAC1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESOC(Cc1nc(-c2ncn[nH]2)no1)C(F)F
InChIInChI=1S/C7H7F2N5O2/c8-5(9)3(15)1-4-12-7(14-16-4)6-10-2-11-13-6/h2-3,5,15H,1H2,(H,10,11,13)
InChIKeyIVYQRFFGCCCIGM-UHFFFAOYSA-N
MW231.16 g/mol
LogP0.02
Rot. Bonds4

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

1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 63345626) has the molecular formula C7H7F2N5O2 and a molecular weight of 231.16 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID63345626
Molecular FormulaC7H7F2N5O2
Molecular Weight231.16 g/mol
Exact Mass231.06
IUPAC Name1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESOC(Cc1nc(-c2ncn[nH]2)no1)C(F)F
InChIInChI=1S/C7H7F2N5O2/c8-5(9)3(15)1-4-12-7(14-16-4)6-10-2-11-13-6/h2-3,5,15H,1H2,(H,10,11,13)
InChIKeyIVYQRFFGCCCIGM-UHFFFAOYSA-N
XLogP0.02
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 62946117
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63346206
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346676
1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346798
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63743198
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744736
3-(1H-1,2,4-triazol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 65713839
5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 103212094
(2S)-2-amino-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 28103339
(2R)-2-amino-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 28103341
(1S,2R)-1-amino-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 28549930
5-(2-methoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945301

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol (CID 63345626) is 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol is OC(Cc1nc(-c2ncn[nH]2)no1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The InChIKey is IVYQRFFGCCCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N5O2/c8-5(9)3(15)1-4-12-7(14-16-4)6-10-2-11-13-6/h2-3,5,15H,1H2,(H,10,11,13).
What are the key properties of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 231.16 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol is sourced from PubChem (CID 63345626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).