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

C14H11ClN4O — CID 62553257

IUPAC2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(Cc3cccnc3)no2)ccc1Cl
InChIInChI=1S/C14H11ClN4O/c15-11-4-3-10(7-12(11)16)14-18-13(19-20-14)6-9-2-1-5-17-8-9/h1-5,7-8H,6,16H2
InChIKeySYJRWQNBAHCDFE-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.96
Rot. Bonds3

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

2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62553257) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62553257
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(Cc3cccnc3)no2)ccc1Cl
InChIInChI=1S/C14H11ClN4O/c15-11-4-3-10(7-12(11)16)14-18-13(19-20-14)6-9-2-1-5-17-8-9/h1-5,7-8H,6,16H2
InChIKeySYJRWQNBAHCDFE-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

3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63724127
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
5-phenyl-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 110169330
2-methyl-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845758
4-methyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553436
2,4-difluoro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62551044
4-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63652464
2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094898
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 60837583
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
5-(2-chloroethyl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 62551885

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62553257) is 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(Cc3cccnc3)no2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is SYJRWQNBAHCDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-11-4-3-10(7-12(11)16)14-18-13(19-20-14)6-9-2-1-5-17-8-9/h1-5,7-8H,6,16H2.
What are the key properties of 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[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 2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62553257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).