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

C17H14ClN5O4 — CID 42797828

IUPAC1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea
SMILESCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C17H14ClN5O4/c1-10(16-21-15(22-27-16)11-3-2-4-12(18)9-11)19-17(24)20-13-5-7-14(8-6-13)23(25)26/h2-10H,1H3,(H2,19,20,24)
InChIKeyUXTPFKDCPPGDDQ-UHFFFAOYSA-N
MW387.78 g/mol
LogP4.18
Rot. Bonds5

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

1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea (PubChem CID 42797828) has the molecular formula C17H14ClN5O4 and a molecular weight of 387.78 g/mol. Its IUPAC name is 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea
PubChem CID42797828
Molecular FormulaC17H14ClN5O4
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea
SMILESCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C17H14ClN5O4/c1-10(16-21-15(22-27-16)11-3-2-4-12(18)9-11)19-17(24)20-13-5-7-14(8-6-13)23(25)26/h2-10H,1H3,(H2,19,20,24)
InChIKeyUXTPFKDCPPGDDQ-UHFFFAOYSA-N
XLogP4.18
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778455
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 46128953
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 46128965
2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
CID 49179767
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
1-butan-2-yl-3-[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50777556
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 164846779
methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 67070965

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea (CID 42797828) is 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea is CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is UXTPFKDCPPGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O4/c1-10(16-21-15(22-27-16)11-3-2-4-12(18)9-11)19-17(24)20-13-5-7-14(8-6-13)23(25)26/h2-10H,1H3,(H2,19,20,24).
What are the key properties of 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea?
1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 387.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42797828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).