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

C12H11F3N4O3 — CID 135326270

IUPAC1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCONC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H11F3N4O3/c1-21-19-11(20)16-6-7-2-4-8(5-3-7)9-17-10(22-18-9)12(13,14)15/h2-5H,6H2,1H3,(H2,16,19,20)
InChIKeyPCJICLORHNIURM-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.12
Rot. Bonds4

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

1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 135326270) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID135326270
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCONC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H11F3N4O3/c1-21-19-11(20)16-6-7-2-4-8(5-3-7)9-17-10(22-18-9)12(13,14)15/h2-5H,6H2,1H3,(H2,16,19,20)
InChIKeyPCJICLORHNIURM-UHFFFAOYSA-N
XLogP2.12
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135281400
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 135326288
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326353
(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521115
2-(1-fluoroethoxy)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 142438590
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
CID 166559367
1-(3-methoxyphenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366480
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
1-(4-chlorophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366486

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 135326270) is 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is CONC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is PCJICLORHNIURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-21-19-11(20)16-6-7-2-4-8(5-3-7)9-17-10(22-18-9)12(13,14)15/h2-5H,6H2,1H3,(H2,16,19,20).
What are the key properties of 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 316.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 135326270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).