5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine

C12H18N4O — CID 86790629

IUPAC5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCn1cccc1CNc1nnc(C(C)(C)C)o1
InChIInChI=1S/C12H18N4O/c1-12(2,3)10-14-15-11(17-10)13-8-9-6-5-7-16(9)4/h5-7H,8H2,1-4H3,(H,13,15)
InChIKeyMUUASTOCDYGLCW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.32
Rot. Bonds3

About 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine

5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 86790629) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID86790629
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCn1cccc1CNc1nnc(C(C)(C)C)o1
InChIInChI=1S/C12H18N4O/c1-12(2,3)10-14-15-11(17-10)13-8-9-6-5-7-16(9)4/h5-7H,8H2,1-4H3,(H,13,15)
InChIKeyMUUASTOCDYGLCW-UHFFFAOYSA-N
XLogP2.32
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine (CID 86790629) is 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine is Cn1cccc1CNc1nnc(C(C)(C)C)o1.
What is the InChIKey of 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is MUUASTOCDYGLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-12(2,3)10-14-15-11(17-10)13-8-9-6-5-7-16(9)4/h5-7H,8H2,1-4H3,(H,13,15).
What are the key properties of 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?
5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 234.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 86790629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).