4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile

C16H12N4O — CID 28713347

IUPAC4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)10-18-15-7-5-14(6-8-15)16-20-19-11-21-16/h1-8,11,18H,10H2
InChIKeyRCCATYYBWQEHKY-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.22
Rot. Bonds4

About 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile

4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile (PubChem CID 28713347) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
PubChem CID28713347
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)10-18-15-7-5-14(6-8-15)16-20-19-11-21-16/h1-8,11,18H,10H2
InChIKeyRCCATYYBWQEHKY-UHFFFAOYSA-N
XLogP3.22
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
CID 28713696
4-(1,3,4-oxadiazol-2-yl)-N-(pyridin-4-ylmethyl)aniline
CID 28713238
N-methyl-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
CID 141270566
N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 115876885
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]benzonitrile
CID 60965226
4-(anilinomethyl)benzonitrile
CID 11148468
N-[(5-ethylfuran-2-yl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 62346309
4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile
CID 43722436
2-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]thiophen-3-amine
CID 66387317
[4-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
CID 39869198

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile (CID 28713347) is 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc(-c3nnco3)cc2)cc1.
What is the InChIKey of 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
The InChIKey is RCCATYYBWQEHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)10-18-15-7-5-14(6-8-15)16-20-19-11-21-16/h1-8,11,18H,10H2.
What are the key properties of 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 28713347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).