N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C13H12N4O — CID 136984338

IUPACN-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESc1ccc(NCc2nc(-c3ccc[nH]3)no2)cc1
InChIInChI=1S/C13H12N4O/c1-2-5-10(6-3-1)15-9-12-16-13(17-18-12)11-7-4-8-14-11/h1-8,14-15H,9H2
InChIKeyVORYXPVBSRWZSX-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.68
Rot. Bonds4

About N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 136984338) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID136984338
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESc1ccc(NCc2nc(-c3ccc[nH]3)no2)cc1
InChIInChI=1S/C13H12N4O/c1-2-5-10(6-3-1)15-9-12-16-13(17-18-12)11-7-4-8-14-11/h1-8,14-15H,9H2
InChIKeyVORYXPVBSRWZSX-UHFFFAOYSA-N
XLogP2.68
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 136984502
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984329
2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 136984587
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102
N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81261798
N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113291071
1-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 136984384

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 136984338) is N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is c1ccc(NCc2nc(-c3ccc[nH]3)no2)cc1.
What is the InChIKey of N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is VORYXPVBSRWZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-2-5-10(6-3-1)15-9-12-16-13(17-18-12)11-7-4-8-14-11/h1-8,14-15H,9H2.
What are the key properties of N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 240.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 136984338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).