5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C14H13N5O — CID 107811600

IUPAC5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(Cc3ccccn3)no2)c1
InChIInChI=1S/C14H13N5O/c15-10-5-9(6-11(16)7-10)14-18-13(19-20-14)8-12-3-1-2-4-17-12/h1-7H,8,15-16H2
InChIKeyVQMSZMJTGGLLTI-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.89
Rot. Bonds3

About 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811600) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811600
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(Cc3ccccn3)no2)c1
InChIInChI=1S/C14H13N5O/c15-10-5-9(6-11(16)7-10)14-18-13(19-20-14)8-12-3-1-2-4-17-12/h1-7H,8,15-16H2
InChIKeyVQMSZMJTGGLLTI-UHFFFAOYSA-N
XLogP1.89
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 114324878
2-fluoro-5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60837259
2-[3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63793713
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811636
[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 62596515
3-fluoro-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827593
(S)-phenyl-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 28538355
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
ethyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474342
[4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 114324906
3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62932852

Frequently Asked Questions

What is the IUPAC name of 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811600) is 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is Nc1cc(N)cc(-c2nc(Cc3ccccn3)no2)c1.
What is the InChIKey of 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is VQMSZMJTGGLLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-10-5-9(6-11(16)7-10)14-18-13(19-20-14)8-12-3-1-2-4-17-12/h1-7H,8,15-16H2.
What are the key properties of 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 267.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).