3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline

C14H11ClN4O — CID 63840346

IUPAC3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccnc(-c2noc(-c3ccc(N)cc3Cl)n2)c1
InChIInChI=1S/C14H11ClN4O/c1-8-4-5-17-12(6-8)13-18-14(20-19-13)10-3-2-9(16)7-11(10)15/h2-7H,16H2,1H3
InChIKeyDXUAKKNWQXDLKQ-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.34
Rot. Bonds2

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

3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63840346) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63840346
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccnc(-c2noc(-c3ccc(N)cc3Cl)n2)c1
InChIInChI=1S/C14H11ClN4O/c1-8-4-5-17-12(6-8)13-18-14(20-19-13)10-3-2-9(16)7-11(10)15/h2-7H,16H2,1H3
InChIKeyDXUAKKNWQXDLKQ-UHFFFAOYSA-N
XLogP3.34
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63840346) is 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccnc(-c2noc(-c3ccc(N)cc3Cl)n2)c1.
What is the InChIKey of 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DXUAKKNWQXDLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-8-4-5-17-12(6-8)13-18-14(20-19-13)10-3-2-9(16)7-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 286.72 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63840346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).