4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile

C21H19F3N6OS — CID 147234742

IUPAC4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile
SMILESCCC(O)(C1=CN(Cc2ccc3c(-c4csc(C)n4)cc(C#N)nc3c2)NN1)C(F)(F)F
InChIInChI=1S/C21H19F3N6OS/c1-3-20(31,21(22,23)24)19-10-30(29-28-19)9-13-4-5-15-16(18-11-32-12(2)26-18)7-14(8-25)27-17(15)6-13/h4-7,10-11,28-29,31H,3,9H2,1-2H3
InChIKeyCJPBUXHWFYFAPL-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.91
Rot. Bonds5

About 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile

4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile (PubChem CID 147234742) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile
PubChem CID147234742
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile
SMILESCCC(O)(C1=CN(Cc2ccc3c(-c4csc(C)n4)cc(C#N)nc3c2)NN1)C(F)(F)F
InChIInChI=1S/C21H19F3N6OS/c1-3-20(31,21(22,23)24)19-10-30(29-28-19)9-13-4-5-15-16(18-11-32-12(2)26-18)7-14(8-25)27-17(15)6-13/h4-7,10-11,28-29,31H,3,9H2,1-2H3
InChIKeyCJPBUXHWFYFAPL-UHFFFAOYSA-N
XLogP3.91
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile with MolForge

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Related Compounds

4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
CID 66790903
4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
CID 67241683
[(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
CID 66791140
4-(7-ethyl-4-methylquinolin-2-yl)-2-methyl-1,3-thiazole
CID 143643335
7-(bromomethyl)-4-(furan-3-yl)quinoline-2-carbonitrile
CID 23370213
4-phenyl-7-[[(5-propanoyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinoline-2-carbonitrile
CID 16665544
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methyl-1,3-thiazole
CID 116967848
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790353
7-(bromomethyl)-4-(4-fluorophenyl)quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]quinoline-2-carbonitrile;4-(4-fluorophenyl)-7-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-methylquinoline-2-carbonitrile;1-methylimidazolidine-2,4-dione
CID 159079029
2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 70317978
7-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-4-phenylquinoline-2-carbonitrile
CID 25057928
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile (CID 147234742) is 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile is CCC(O)(C1=CN(Cc2ccc3c(-c4csc(C)n4)cc(C#N)nc3c2)NN1)C(F)(F)F.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile?
The InChIKey is CJPBUXHWFYFAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-3-20(31,21(22,23)24)19-10-30(29-28-19)9-13-4-5-15-16(18-11-32-12(2)26-18)7-14(8-25)27-17(15)6-13/h4-7,10-11,28-29,31H,3,9H2,1-2H3.
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile?
4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile has a molecular weight of 460.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile is sourced from PubChem (CID 147234742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).