3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea

C16H13ClN4O2 — CID 90665261

IUPAC3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClN4O2/c1-21(13-5-3-2-4-6-13)16(22)18-15-14(19-23-20-15)11-7-9-12(17)10-8-11/h2-10H,1H3,(H,18,20,22)
InChIKeyUPGSOHNWPIZBRI-UHFFFAOYSA-N
MW328.76 g/mol
LogP4.06
Rot. Bonds3

About 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea

3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea (PubChem CID 90665261) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea
PubChem CID90665261
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClN4O2/c1-21(13-5-3-2-4-6-13)16(22)18-15-14(19-23-20-15)11-7-9-12(17)10-8-11/h2-10H,1H3,(H,18,20,22)
InChIKeyUPGSOHNWPIZBRI-UHFFFAOYSA-N
XLogP4.06
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea (CID 90665261) is 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea is CN(C(=O)Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea?
The InChIKey is UPGSOHNWPIZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-21(13-5-3-2-4-6-13)16(22)18-15-14(19-23-20-15)11-7-9-12(17)10-8-11/h2-10H,1H3,(H,18,20,22).
What are the key properties of 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea?
3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea has a molecular weight of 328.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea is sourced from PubChem (CID 90665261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).