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

C14H11ClN4O — CID 60837251

IUPAC3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ccncc3)no2)c1
InChIInChI=1S/C14H11ClN4O/c15-11-2-1-3-12(8-11)17-9-13-18-14(19-20-13)10-4-6-16-7-5-10/h1-8,17H,9H2
InChIKeyPUMLRVJWLQEDGP-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.40
Rot. Bonds4

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

3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 60837251) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID60837251
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ccncc3)no2)c1
InChIInChI=1S/C14H11ClN4O/c15-11-2-1-3-12(8-11)17-9-13-18-14(19-20-13)10-4-6-16-7-5-10/h1-8,17H,9H2
InChIKeyPUMLRVJWLQEDGP-UHFFFAOYSA-N
XLogP3.40
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837591
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 46594402
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
CID 100670031
N-(3-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 22520979
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 60537777
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
6-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]pyridine-2-carbonitrile
CID 133392021
3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 116806728

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 60837251) is 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is Clc1cccc(NCc2nc(-c3ccncc3)no2)c1.
What is the InChIKey of 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is PUMLRVJWLQEDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-11-2-1-3-12(8-11)17-9-13-18-14(19-20-13)10-4-6-16-7-5-10/h1-8,17H,9H2.
What are the key properties of 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 286.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60837251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).