1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea

C13H15ClN4O2 — CID 2126799

IUPAC1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H15ClN4O2/c1-2-3-8-15-12(19)16-13-18-17-11(20-13)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,18,19)
InChIKeyGVOPREXBWDRKHN-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.31
Rot. Bonds5

About 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea

1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea (PubChem CID 2126799) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea
PubChem CID2126799
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H15ClN4O2/c1-2-3-8-15-12(19)16-13-18-17-11(20-13)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,18,19)
InChIKeyGVOPREXBWDRKHN-UHFFFAOYSA-N
XLogP3.31
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.31
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-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea?
The IUPAC name of 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea (CID 2126799) is 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea?
The canonical SMILES for 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea is CCCCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea?
The InChIKey is GVOPREXBWDRKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-2-3-8-15-12(19)16-13-18-17-11(20-13)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea?
1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea has a molecular weight of 294.74 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea is sourced from PubChem (CID 2126799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).