1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea

C12H13BrN4O2 — CID 75380395

IUPAC1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H13BrN4O2/c1-7(15-12(18)14-2)11-16-10(17-19-11)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,15,18)
InChIKeyXNEYQSPMBSEBOW-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.49
Rot. Bonds3

About 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea

1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea (PubChem CID 75380395) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea
PubChem CID75380395
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H13BrN4O2/c1-7(15-12(18)14-2)11-16-10(17-19-11)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,15,18)
InChIKeyXNEYQSPMBSEBOW-UHFFFAOYSA-N
XLogP2.49
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea (CID 75380395) is 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea is CNC(=O)NC(C)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea?
The InChIKey is XNEYQSPMBSEBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7(15-12(18)14-2)11-16-10(17-19-11)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,15,18).
What are the key properties of 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea?
1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea has a molecular weight of 325.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylurea is sourced from PubChem (CID 75380395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).