3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C14H11ClN4O — CID 63724127

IUPAC3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(Cc2cccnc2)no1
InChIInChI=1S/C14H11ClN4O/c15-10-4-1-5-11(16)13(10)14-18-12(19-20-14)7-9-3-2-6-17-8-9/h1-6,8H,7,16H2
InChIKeyLBXSQLZLSXTMMQ-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.96
Rot. Bonds3

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

3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63724127) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63724127
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(Cc2cccnc2)no1
InChIInChI=1S/C14H11ClN4O/c15-10-4-1-5-11(16)13(10)14-18-12(19-20-14)7-9-3-2-6-17-8-9/h1-6,8H,7,16H2
InChIKeyLBXSQLZLSXTMMQ-UHFFFAOYSA-N
XLogP2.96
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553257
2,4-difluoro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62551044
5-phenyl-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 110169330
2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
CID 79405198
4-methyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553436
4-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63652464
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345
[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324775
5-(2-chloroethyl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 62551885
4,6-dichloro-5-fluoro-2-(pyridin-3-ylmethyl)pyrimidine
CID 80550393
3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65140863
[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63724127) is 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(Cl)c1-c1nc(Cc2cccnc2)no1.
What is the InChIKey of 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LBXSQLZLSXTMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-10-4-1-5-11(16)13(10)14-18-12(19-20-14)7-9-3-2-6-17-8-9/h1-6,8H,7,16H2.
What are the key properties of 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 286.72 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63724127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).