N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide

C10H6Cl3N3O2 — CID 576836

IUPACN-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H6Cl3N3O2/c11-10(12,13)9-15-7(16-18-9)8(17)14-6-4-2-1-3-5-6/h1-5H,(H,14,17)
InChIKeyFRWJOFIQVLBYLE-UHFFFAOYSA-N
MW306.54 g/mol
LogP3.15
Rot. Bonds2

About N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide

N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 576836) has the molecular formula C10H6Cl3N3O2 and a molecular weight of 306.54 g/mol. Its IUPAC name is N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID576836
Molecular FormulaC10H6Cl3N3O2
Molecular Weight306.54 g/mol
Exact Mass304.95
IUPAC NameN-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H6Cl3N3O2/c11-10(12,13)9-15-7(16-18-9)8(17)14-6-4-2-1-3-5-6/h1-5H,(H,14,17)
InChIKeyFRWJOFIQVLBYLE-UHFFFAOYSA-N
XLogP3.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxamide
CID 576657
2,2-dichloro-N,N'-diphenylpropanediamide
CID 14712481
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
N-phenyl-4-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzamide
CID 146461203
2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 99632717
4-N,5-N,15-N,16-N-tetraphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene-4,5,15,16-tetracarboxamide
CID 59301844
5-(2-fluorophenyl)-N-phenyl-1,2-oxazole-3-carboxamide
CID 46480950
6-chloro-N-phenylquinazoline-2-carboxamide
CID 14528220
1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
CID 3516475
5-methyl-N-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 58725196
2-tert-butyl-6-chloro-N-phenyl-1,3-benzoxazole-7-carboxamide
CID 102109299
2-anilino-5-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 146775812

Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide (CID 576836) is N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide is O=C(Nc1ccccc1)c1noc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is FRWJOFIQVLBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3N3O2/c11-10(12,13)9-15-7(16-18-9)8(17)14-6-4-2-1-3-5-6/h1-5H,(H,14,17).
What are the key properties of N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide?
N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 306.54 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).