methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

C14H12F3N3O2S — CID 153332470

IUPACmethyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
SMILESC#CCS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3N3O2S/c1-3-8-23(2,21)20-11-6-4-10(5-7-11)9-12-18-13(22-19-12)14(15,16)17/h1,4-7H,8-9H2,2H3
InChIKeyGVCYRAZBEYRREJ-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.04
Rot. Bonds4

About methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (PubChem CID 153332470) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
PubChem CID153332470
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Namemethyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
SMILESC#CCS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3N3O2S/c1-3-8-23(2,21)20-11-6-4-10(5-7-11)9-12-18-13(22-19-12)14(15,16)17/h1,4-7H,8-9H2,2H3
InChIKeyGVCYRAZBEYRREJ-UHFFFAOYSA-N
XLogP3.04
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332602
N,N-dimethyl-2-[S-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]sulfonimidoyl]ethanamine
CID 153332599
methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332435
N-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]benzenesulfonamide
CID 156903066
N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139369745
N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139370028
(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane
CID 153332501
1-pyridin-3-yl-3-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]urea
CID 146461156
N-(cyclopropylmethyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 146461232
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 162110207
N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide
CID 146461222

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The IUPAC name of methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (CID 153332470) is methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The canonical SMILES for methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is C#CCS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The InChIKey is GVCYRAZBEYRREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-3-8-23(2,21)20-11-6-4-10(5-7-11)9-12-18-13(22-19-12)14(15,16)17/h1,4-7H,8-9H2,2H3.
What are the key properties of methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane has a molecular weight of 343.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 153332470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).