chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

C48H48ClF4N10O8P2S2+ — CID 160729669

IUPACchloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESC=Nc1ccc(-c2csc(C(C)C(O)(Cn3c[n+](COP(=O)(O)O)cn3)c3ccc(F)cc3F)n2)cc1.CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F.CP(C)(=O)OCCl
InChIInChI=1S/C23H22F2N5O5PS.C22H17F2N5OS.C3H8ClO2P/c1-15(22-28-21(10-37-22)16-3-6-18(26-2)7-4-16)23(31,19-8-5-17(24)9-20(19)25)11-30-13-29(12-27-30)14-35-36(32,33)34;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24;1-7(2,5)6-3-4/h3-10,12-13,15,31H,2,11,14H2,1H3,(H-,32,33,34);2-8,10,12-14,30H,11H2,1H3;3H2,1-2H3/p+1
InChIKeyKSSRELVTKUSEOW-UHFFFAOYSA-O
MW1130.50 g/mol
LogP9.64
Rot. Bonds18

About chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 160729669) has the molecular formula C48H48ClF4N10O8P2S2+ and a molecular weight of 1130.50 g/mol. Its IUPAC name is chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Namechloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID160729669
Molecular FormulaC48H48ClF4N10O8P2S2+
Molecular Weight1130.50 g/mol
Exact Mass1129.22
IUPAC Namechloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESC=Nc1ccc(-c2csc(C(C)C(O)(Cn3c[n+](COP(=O)(O)O)cn3)c3ccc(F)cc3F)n2)cc1.CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F.CP(C)(=O)OCCl
InChIInChI=1S/C23H22F2N5O5PS.C22H17F2N5OS.C3H8ClO2P/c1-15(22-28-21(10-37-22)16-3-6-18(26-2)7-4-16)23(31,19-8-5-17(24)9-20(19)25)11-30-13-29(12-27-30)14-35-36(32,33)34;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24;1-7(2,5)6-3-4/h3-10,12-13,15,31H,2,11,14H2,1H3,(H-,32,33,34);2-8,10,12-14,30H,11H2,1H3;3H2,1-2H3/p+1
InChIKeyKSSRELVTKUSEOW-UHFFFAOYSA-O
XLogP9.64
TPSA247.86 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.50
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18710280
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
CID 59963583
4-[2-[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 22645608
disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
CID 59966589
[(2R,3R)-3-[4-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate;[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate
CID 162038156
chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 161256238
[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate
CID 53496379
ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate
CID 71010509
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate
CID 59914748
4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 91593368
bis([4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide
CID 139764383
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
CID 12046104

Frequently Asked Questions

What is the IUPAC name of chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (CID 160729669) is chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is C=Nc1ccc(-c2csc(C(C)C(O)(Cn3c[n+](COP(=O)(O)O)cn3)c3ccc(F)cc3F)n2)cc1.CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F.CP(C)(=O)OCCl.
What is the InChIKey of chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is KSSRELVTKUSEOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F2N5O5PS.C22H17F2N5OS.C3H8ClO2P/c1-15(22-28-21(10-37-22)16-3-6-18(26-2)7-4-16)23(31,19-8-5-17(24)9-20(19)25)11-30-13-29(12-27-30)14-35-36(32,33)34;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24;1-7(2,5)6-3-4/h3-10,12-13,15,31H,2,11,14H2,1H3,(H-,32,33,34);2-8,10,12-14,30H,11H2,1H3;3H2,1-2H3/p+1.
What are the key properties of chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 1130.50 g/mol, XLogP of 9.64, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 160729669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).