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

C7H9N5O — CID 62944124

IUPAC5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C7H9N5O/c1-4(2)7-10-6(12-13-7)5-8-3-9-11-5/h3-4H,1-2H3,(H,8,9,11)
InChIKeyJETBUTTYYBCCTE-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.98
Rot. Bonds2

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

5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62944124) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62944124
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C7H9N5O/c1-4(2)7-10-6(12-13-7)5-8-3-9-11-5/h3-4H,1-2H3,(H,8,9,11)
InChIKeyJETBUTTYYBCCTE-UHFFFAOYSA-N
XLogP0.98
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43102003
2,2-dimethyl-1-(3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43470411
N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 56701576
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 72114166
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 136521393
N,5-Dimethyl-N'-4H-1,2,4-triazol-4-yl-1,2,4-oxadiazole-3-carboximidamide
CID 5246608
3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 62946117
3-(1H-1,2,4-triazol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 65713839
1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798933
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 103310944
5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944122
5-methyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62946634

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62944124) is 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is CC(C)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is JETBUTTYYBCCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-4(2)7-10-6(12-13-7)5-8-3-9-11-5/h3-4H,1-2H3,(H,8,9,11).
What are the key properties of 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 179.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62944124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).