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

C13H19N5O2 — CID 75505888

IUPAC2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1Cc1nc(C2CC2)no1
InChIInChI=1S/C13H19N5O2/c1-8-15-18(13(2,3)4)12(19)17(8)7-10-14-11(16-20-10)9-5-6-9/h9H,5-7H2,1-4H3
InChIKeyJEGQXLUUOSMRBG-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.42
Rot. Bonds3

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

2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 75505888) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID75505888
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1Cc1nc(C2CC2)no1
InChIInChI=1S/C13H19N5O2/c1-8-15-18(13(2,3)4)12(19)17(8)7-10-14-11(16-20-10)9-5-6-9/h9H,5-7H2,1-4H3
InChIKeyJEGQXLUUOSMRBG-UHFFFAOYSA-N
XLogP1.42
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-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]-1,2,4-triazol-3-one
CID 75524034
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63811888
6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one
CID 114584235
3-cyclopropyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 47022082
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172849
3-cyclopropyl-5-[(2-methylbenzimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 112728287
ethyl 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421740
1-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]ethanamine
CID 55216293
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]triazol-4-yl]propan-1-amine
CID 114160964
3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-one
CID 126806195
2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one
CID 167850741

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 75505888) is 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-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]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1Cc1nc(C2CC2)no1.
What is the InChIKey of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is JEGQXLUUOSMRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-8-15-18(13(2,3)4)12(19)17(8)7-10-14-11(16-20-10)9-5-6-9/h9H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 277.33 g/mol, XLogP of 1.42, 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]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 75505888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).