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Chemical ID: 5900577

c1cc(ccc1CSc2nnc(n2c3cc(ccc3Cl)Cl)CNC(=O)CCCCCN)F

Chemical ID:

5900577

Name [?]:

6-amino-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]hexanamide

SMILES [?]:

c1cc(ccc1CSc2nnc(n2c3cc(ccc3Cl)Cl)CNC(=O)CCCCCN)F

InChi [?]:

InChI=1/C22H24Cl2FN5OS/c23-16-7-10-18(24)19(12-16)30-20(13-27-21(31)4-2-1-3-11-26)28-29-22(30)32-14-15-5-8-17(25)9-6-15/h5-10,12H,1-4,11,13-14,26H2,(H,27,31)

InChi Info:

AuxInfo=1/1/N:28,27,29,26,1,5,17,2,4,18,30,15,22,7,6,16,3,19,14,12,24,9,21,20,32,31,23,11,10,13,25,8/E:(5,6)(8,9)/rA:32nCCCCCCCSCNNCNCCCCCCClClCNCOCCCCCNF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s16;s12;s22;s23;d24;s24;s26;s27;s28;s29;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄Cl₂FN₅OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7992
Area:	755.819
Solvation:	-4.0963
Coulombic:	-50.6744

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.429
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	6.06
LogP (Chemaxon):	4.03

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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