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Chemical ID: 6185652

COc1ccc(cc1)C(=O)NCc2nnc(n2c3cccc(c3)Cl)SCc4ccc(cc4)F

Chemical ID:

6185652

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3cccc(c3)Cl)SCc4ccc(cc4)F

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,20,21,19,28,32,5,7,29,31,4,8,23,12,26,27,6,22,30,18,3,13,9,16,24,33,11,14,15,17,10,2,25/E:(5,6)(7,8)(9,10)(11,12)/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;s22;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:	13.3976
Area:	730.111
Solvation:	-4.85518
Coulombic:	-47.4094

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

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Chemical Mix	Source	External ID	Descriptor	Value