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Chemical ID: 6185547

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3Cl)SCc4ccc(cc4)F

Chemical ID:

6185547

Name [?]:

N-[[4-(2-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3Cl)SCc4ccc(cc4)F

InChi [?]:

InChI=1/C24H20ClFN4O2S/c1-32-19-12-8-17(9-13-19)23(31)27-14-22-28-29-24(30(22)21-5-3-2-4-20(21)25)33-15-16-6-10-18(26)11-7-16/h2-13H,14-15H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,28,32,5,7,29,31,4,8,12,26,27,6,30,3,23,18,13,9,16,24,33,11,14,15,17,10,2,25/E:(6,7)(8,9)(10,11)(12,13)/rA:33nCOCCCCCCCONCCNNCNCCCCCCClSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s23;s16;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClFN₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9831
Area:	714.3
Solvation:	-4.87436
Coulombic:	-47.7979

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.958
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.94
LogP (Chemaxon):	4.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value