1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea

C13H16N4O2 — CID 2739469

IUPAC1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1cccc(-c2nnco2)c1
InChIInChI=1S/C13H16N4O2/c1-2-3-7-14-13(18)16-11-6-4-5-10(8-11)12-17-15-9-19-12/h4-6,8-9H,2-3,7H2,1H3,(H2,14,16,18)
InChIKeySJYHVHQGAJYESC-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.66
Rot. Bonds5

About 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea

1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 2739469) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID2739469
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1cccc(-c2nnco2)c1
InChIInChI=1S/C13H16N4O2/c1-2-3-7-14-13(18)16-11-6-4-5-10(8-11)12-17-15-9-19-12/h4-6,8-9H,2-3,7H2,1H3,(H2,14,16,18)
InChIKeySJYHVHQGAJYESC-UHFFFAOYSA-N
XLogP2.66
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea (CID 2739469) is 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea is CCCCNC(=O)Nc1cccc(-c2nnco2)c1.
What is the InChIKey of 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is SJYHVHQGAJYESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-3-7-14-13(18)16-11-6-4-5-10(8-11)12-17-15-9-19-12/h4-6,8-9H,2-3,7H2,1H3,(H2,14,16,18).
What are the key properties of 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea?
1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 260.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 2739469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).