1,2,4-oxadiazol-3-yl(phenyl)methanamine

C9H9N3O — CID 43559070

IUPAC1,2,4-oxadiazol-3-yl(phenyl)methanamine
SMILESNC(c1ccccc1)c1ncon1
InChIInChI=1S/C9H9N3O/c10-8(9-11-6-13-12-9)7-4-2-1-3-5-7/h1-6,8H,10H2
InChIKeyIYURJZDHJDSQMW-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.12
Rot. Bonds2

About 1,2,4-oxadiazol-3-yl(phenyl)methanamine

1,2,4-oxadiazol-3-yl(phenyl)methanamine (PubChem CID 43559070) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1,2,4-oxadiazol-3-yl(phenyl)methanamine.

Molecular Properties

Compound Name1,2,4-oxadiazol-3-yl(phenyl)methanamine
PubChem CID43559070
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1,2,4-oxadiazol-3-yl(phenyl)methanamine
SMILESNC(c1ccccc1)c1ncon1
InChIInChI=1S/C9H9N3O/c10-8(9-11-6-13-12-9)7-4-2-1-3-5-7/h1-6,8H,10H2
InChIKeyIYURJZDHJDSQMW-UHFFFAOYSA-N
XLogP1.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazol-3-yl(phenyl)methanamine?
The IUPAC name of 1,2,4-oxadiazol-3-yl(phenyl)methanamine (CID 43559070) is 1,2,4-oxadiazol-3-yl(phenyl)methanamine.
What is the SMILES notation for 1,2,4-oxadiazol-3-yl(phenyl)methanamine?
The canonical SMILES for 1,2,4-oxadiazol-3-yl(phenyl)methanamine is NC(c1ccccc1)c1ncon1.
What is the InChIKey of 1,2,4-oxadiazol-3-yl(phenyl)methanamine?
The InChIKey is IYURJZDHJDSQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-8(9-11-6-13-12-9)7-4-2-1-3-5-7/h1-6,8H,10H2.
What are the key properties of 1,2,4-oxadiazol-3-yl(phenyl)methanamine?
1,2,4-oxadiazol-3-yl(phenyl)methanamine has a molecular weight of 175.19 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazol-3-yl(phenyl)methanamine is sourced from PubChem (CID 43559070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).