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Chemical ID: 5975521

Cc1ccc(cc1n2c(nnc2SCc3ccc(cc3)F)C(C)NC(=O)Nc4ccccc4)Cl

Chemical ID:

5975521

Name [?]:

1-[1-[4-(5-chloro-2-methyl-phenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenyl-urea

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3ccc(cc3)F)C(C)NC(=O)Nc4ccccc4)Cl

InChi [?]:

InChI=1/C25H23ClFN5OS/c1-16-8-11-19(26)14-22(16)32-23(17(2)28-24(33)29-21-6-4-3-5-7-21)30-31-25(32)34-15-18-9-12-20(27)13-10-18/h3-14,17H,15H2,1-2H3,(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,23,31,30,32,29,33,3,16,20,4,17,19,6,14,2,22,15,5,18,28,7,9,25,12,34,21,24,27,10,11,8,26,13/E:(4,5)(6,7)(9,10)(12,13)/rA:34cCCCCCCCNCNNCSCCCCCCCFCCNCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;s22;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃ClFN₅OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	14.9604
Area:	737.197
Solvation:	-3.46951
Coulombic:	-53.854

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	496.0
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	7.26
LogP (Chemaxon):	6.32

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