1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea

C16H12ClFN4O2 — CID 167962177

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea
SMILESO=C(NCc1cccc(Cl)c1F)Nc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H12ClFN4O2/c17-12-8-4-7-11(13(12)18)9-19-15(23)21-16-20-14(22-24-16)10-5-2-1-3-6-10/h1-8H,9H2,(H2,19,20,21,22,23)
InChIKeyRMOXWINQASNRQV-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.85
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea

1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea (PubChem CID 167962177) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea
PubChem CID167962177
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea
SMILESO=C(NCc1cccc(Cl)c1F)Nc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H12ClFN4O2/c17-12-8-4-7-11(13(12)18)9-19-15(23)21-16-20-14(22-24-16)10-5-2-1-3-6-10/h1-8H,9H2,(H2,19,20,21,22,23)
InChIKeyRMOXWINQASNRQV-UHFFFAOYSA-N
XLogP3.85
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea (CID 167962177) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea is O=C(NCc1cccc(Cl)c1F)Nc1nc(-c2ccccc2)no1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea?
The InChIKey is RMOXWINQASNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c17-12-8-4-7-11(13(12)18)9-19-15(23)21-16-20-14(22-24-16)10-5-2-1-3-6-10/h1-8H,9H2,(H2,19,20,21,22,23).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea?
1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea has a molecular weight of 346.75 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)urea is sourced from PubChem (CID 167962177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).