4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline

C12H13ClN4O — CID 116806560

IUPAC4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(Cl)c(-c2nc(N3CCCC3)no2)c1
InChIInChI=1S/C12H13ClN4O/c13-10-4-3-8(14)7-9(10)11-15-12(16-18-11)17-5-1-2-6-17/h3-4,7H,1-2,5-6,14H2
InChIKeyNDDQBTPDDURSPB-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.57
Rot. Bonds2

About 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline

4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 116806560) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID116806560
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(Cl)c(-c2nc(N3CCCC3)no2)c1
InChIInChI=1S/C12H13ClN4O/c13-10-4-3-8(14)7-9(10)11-15-12(16-18-11)17-5-1-2-6-17/h3-4,7H,1-2,5-6,14H2
InChIKeyNDDQBTPDDURSPB-UHFFFAOYSA-N
XLogP2.57
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.57
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-fluoro-4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 107795630
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116807852
4-chloro-3-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103442570
4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107925252
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4-chloro-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79077142
4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60861376
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62100293
5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813852
3-methyl-4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]aniline
CID 146552480

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline (CID 116806560) is 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline is Nc1ccc(Cl)c(-c2nc(N3CCCC3)no2)c1.
What is the InChIKey of 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is NDDQBTPDDURSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-10-4-3-8(14)7-9(10)11-15-12(16-18-11)17-5-1-2-6-17/h3-4,7H,1-2,5-6,14H2.
What are the key properties of 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 264.72 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 116806560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).