2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine

C14H11BrN4O — CID 104742941

IUPAC2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
SMILESNc1cccnc1-c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H11BrN4O/c15-10-4-1-3-9(7-10)8-12-18-14(20-19-12)13-11(16)5-2-6-17-13/h1-7H,8,16H2
InChIKeyAYAUTEJQLBZGMY-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.07
Rot. Bonds3

About 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine

2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine (PubChem CID 104742941) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
PubChem CID104742941
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
SMILESNc1cccnc1-c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H11BrN4O/c15-10-4-1-3-9(7-10)8-12-18-14(20-19-12)13-11(16)5-2-6-17-13/h1-7H,8,16H2
InChIKeyAYAUTEJQLBZGMY-UHFFFAOYSA-N
XLogP3.07
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104742960
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
CID 63617374
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447842
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743005
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743031
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743037
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782450
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 114329336
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine (CID 104742941) is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine.
What is the SMILES notation for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The canonical SMILES for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine is Nc1cccnc1-c1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The InChIKey is AYAUTEJQLBZGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-10-4-1-3-9(7-10)8-12-18-14(20-19-12)13-11(16)5-2-6-17-13/h1-7H,8,16H2.
What are the key properties of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine has a molecular weight of 331.17 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 104742941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).