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

C14H13F3N4O2 — CID 135326353

IUPAC1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESC=CCNC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H13F3N4O2/c1-2-7-18-13(22)19-8-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h2-6H,1,7-8H2,(H2,18,19,22)
InChIKeyNCCVZWWQQDHFBW-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.74
Rot. Bonds5

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

1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 135326353) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID135326353
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESC=CCNC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H13F3N4O2/c1-2-7-18-13(22)19-8-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h2-6H,1,7-8H2,(H2,18,19,22)
InChIKeyNCCVZWWQQDHFBW-UHFFFAOYSA-N
XLogP2.74
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
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
1-(4-chlorophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366486
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 135326288
2-(1-fluoroethoxy)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 142438590
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile
CID 162374547
2-(oxetan-3-yl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 162483592

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 135326353) is 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is C=CCNC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is NCCVZWWQQDHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-2-7-18-13(22)19-8-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h2-6H,1,7-8H2,(H2,18,19,22).
What are the key properties of 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 326.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 135326353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).