2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline

C17H13N3O — CID 134811609

IUPAC2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline
SMILESC#CCNc1ccccc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13N3O/c1-2-12-18-15-11-7-6-10-14(15)17-20-19-16(21-17)13-8-4-3-5-9-13/h1,3-11,18H,12H2
InChIKeyRIXXGTDJNOUIBM-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.45
Rot. Bonds4

About 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline

2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline (PubChem CID 134811609) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline.

Molecular Properties

Compound Name2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline
PubChem CID134811609
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline
SMILESC#CCNc1ccccc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13N3O/c1-2-12-18-15-11-7-6-10-14(15)17-20-19-16(21-17)13-8-4-3-5-9-13/h1,3-11,18H,12H2
InChIKeyRIXXGTDJNOUIBM-UHFFFAOYSA-N
XLogP3.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline?
The IUPAC name of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline (CID 134811609) is 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline.
What is the SMILES notation for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline?
The canonical SMILES for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline is C#CCNc1ccccc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline?
The InChIKey is RIXXGTDJNOUIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-2-12-18-15-11-7-6-10-14(15)17-20-19-16(21-17)13-8-4-3-5-9-13/h1,3-11,18H,12H2.
What are the key properties of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline?
2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline has a molecular weight of 275.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-prop-2-ynylaniline is sourced from PubChem (CID 134811609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).