2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one

C12H17N5O2 — CID 75524034

IUPAC2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(Cc2nc(C3CC3)no2)c1=O
InChIInChI=1S/C12H17N5O2/c1-12(2,3)17-11(18)16(7-13-17)6-9-14-10(15-19-9)8-4-5-8/h7-8H,4-6H2,1-3H3
InChIKeyWJXZIBAUEWZHBD-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.11
Rot. Bonds3

About 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one

2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 75524034) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
PubChem CID75524034
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(Cc2nc(C3CC3)no2)c1=O
InChIInChI=1S/C12H17N5O2/c1-12(2,3)17-11(18)16(7-13-17)6-9-14-10(15-19-9)8-4-5-8/h7-8H,4-6H2,1-3H3
InChIKeyWJXZIBAUEWZHBD-UHFFFAOYSA-N
XLogP1.11
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 75505888
3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-one
CID 126806195
ethyl 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421740
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63811888
3-cyclopropyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 47022082
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43556639
1-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-2-yl]ethanol
CID 79107387
1-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160964
[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120772875
2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one
CID 167850741
6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one
CID 114584235
N-[[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718842

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one (CID 75524034) is 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one is CC(C)(C)n1ncn(Cc2nc(C3CC3)no2)c1=O.
What is the InChIKey of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is WJXZIBAUEWZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,3)17-11(18)16(7-13-17)6-9-14-10(15-19-9)8-4-5-8/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one?
2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 263.30 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 75524034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).