N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine

C17H14F3N3OS — CID 175441034

IUPACN-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine
SMILESCC/N=c1/nc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)s1
InChIInChI=1S/C17H14F3N3OS/c1-2-21-16-22-15(23(25-16)13-8-4-3-5-9-13)12-7-6-10-14(11-12)24-17(18,19)20/h3-11H,2H2,1H3/b21-16-
InChIKeyCHLXIZKKYAADPV-PGMHBOJBSA-N
MW365.38 g/mol
LogP4.42
Rot. Bonds4

About N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine

N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine (PubChem CID 175441034) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound NameN-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine
PubChem CID175441034
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC NameN-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine
SMILESCC/N=c1/nc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)s1
InChIInChI=1S/C17H14F3N3OS/c1-2-21-16-22-15(23(25-16)13-8-4-3-5-9-13)12-7-6-10-14(11-12)24-17(18,19)20/h3-11H,2H2,1H3/b21-16-
InChIKeyCHLXIZKKYAADPV-PGMHBOJBSA-N
XLogP4.42
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
CID 56964905
ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
CID 57326223
2-ethyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 107105442
1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 107105066
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
6-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 69182893
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
2-methyl-3-prop-2-ynyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 107105125
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine?
The IUPAC name of N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine (CID 175441034) is N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine?
The canonical SMILES for N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine is CC/N=c1/nc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)s1.
What is the InChIKey of N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine?
The InChIKey is CHLXIZKKYAADPV-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c1-2-21-16-22-15(23(25-16)13-8-4-3-5-9-13)12-7-6-10-14(11-12)24-17(18,19)20/h3-11H,2H2,1H3/b21-16-.
What are the key properties of N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine?
N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine has a molecular weight of 365.38 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 175441034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).