1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C16H12F3N4O2+ — CID 170546976

IUPAC1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1c[n+](-c2ccccc2)no1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-4-6-12(9-11)20-15(24)21-14-10-23(22-25-14)13-7-2-1-3-8-13/h1-10H,(H-,20,21,22,24)/p+1
InChIKeyMFPWZBPKEJJYIY-UHFFFAOYSA-O
MW349.29 g/mol
LogP3.61
Rot. Bonds3

About 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 170546976) has the molecular formula C16H12F3N4O2+ and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID170546976
Molecular FormulaC16H12F3N4O2+
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC Name1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1c[n+](-c2ccccc2)no1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-4-6-12(9-11)20-15(24)21-14-10-23(22-25-14)13-7-2-1-3-8-13/h1-10H,(H-,20,21,22,24)/p+1
InChIKeyMFPWZBPKEJJYIY-UHFFFAOYSA-O
XLogP3.61
TPSA71.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
CID 170547047
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599775
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170547105
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 170546976) is 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1c[n+](-c2ccccc2)no1.
What is the InChIKey of 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MFPWZBPKEJJYIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-4-6-12(9-11)20-15(24)21-14-10-23(22-25-14)13-7-2-1-3-8-13/h1-10H,(H-,20,21,22,24)/p+1.
What are the key properties of 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 349.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 170546976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).