4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine

C17H15ClF3N5S — CID 158852991

IUPAC4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine
SMILESCN1CNc2cc(-c3cccc(C(F)(F)F)c3)cnc21.ClCc1csnn1
InChIInChI=1S/C14H12F3N3.C3H3ClN2S/c1-20-8-19-12-6-10(7-18-13(12)20)9-3-2-4-11(5-9)14(15,16)17;4-1-3-2-7-6-5-3/h2-7,19H,8H2,1H3;2H,1H2
InChIKeyIZRRBKAVFJZXBH-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.86
Rot. Bonds2

About 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine

4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine (PubChem CID 158852991) has the molecular formula C17H15ClF3N5S and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine
PubChem CID158852991
Molecular FormulaC17H15ClF3N5S
Molecular Weight413.86 g/mol
Exact Mass413.07
IUPAC Name4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine
SMILESCN1CNc2cc(-c3cccc(C(F)(F)F)c3)cnc21.ClCc1csnn1
InChIInChI=1S/C14H12F3N3.C3H3ClN2S/c1-20-8-19-12-6-10(7-18-13(12)20)9-3-2-4-11(5-9)14(15,16)17;4-1-3-2-7-6-5-3/h2-7,19H,8H2,1H3;2H,1H2
InChIKeyIZRRBKAVFJZXBH-UHFFFAOYSA-N
XLogP4.86
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 55114299
1-[(3,5-dimethoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[4,5-b]pyridine
CID 152646605
1-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]butan-2-one
CID 163362316
2-amino-1-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydrobenzimidazol-1-yl]propan-2-ol
CID 155001383
1-(cyclopropylmethyl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[4,5-b]pyridine
CID 163362321
3-methyl-1-(pyridin-2-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 134490036
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
1-(pyridazin-3-ylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-b]pyridine
CID 155388937
3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 134489973
2-(chloromethyl)-4-(trifluoromethyl)pyridine;hydrochloride
CID 121232314
3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 119002862
N,N,3-trimethyl-5-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 134417261

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine?
The IUPAC name of 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine (CID 158852991) is 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine.
What is the SMILES notation for 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine?
The canonical SMILES for 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine is CN1CNc2cc(-c3cccc(C(F)(F)F)c3)cnc21.ClCc1csnn1.
What is the InChIKey of 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine?
The InChIKey is IZRRBKAVFJZXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3.C3H3ClN2S/c1-20-8-19-12-6-10(7-18-13(12)20)9-3-2-4-11(5-9)14(15,16)17;4-1-3-2-7-6-5-3/h2-7,19H,8H2,1H3;2H,1H2.
What are the key properties of 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine?
4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine has a molecular weight of 413.86 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)thiadiazole;3-methyl-6-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridine is sourced from PubChem (CID 158852991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).