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Chemical ID: 5833403

Cc1c(nc(s1)NC(=O)CSc2nnc(n2C)COc3ccccc3Cl)c4ccccc4

Chemical ID:

5833403

Name [?]:

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-thiazol-2-yl)-acetamide

SMILES [?]:

Cc1c(nc(s1)NC(=O)CSc2nnc(n2C)COc3ccccc3Cl)c4ccccc4

InChi [?]:

InChI=1/C22H20ClN5O2S2/c1-14-20(15-8-4-3-5-9-15)25-21(32-14)24-19(29)13-31-22-27-26-18(28(22)2)12-30-17-11-7-6-10-16(17)23/h3-11H,12-13H2,1-2H3,(H,24,25,29)

InChi Info:

AuxInfo=1/1/N:1,17,30,29,31,23,22,28,32,24,21,18,10,2,27,25,20,15,8,3,5,12,26,7,4,14,13,16,9,19,11,6/E:(4,5)(8,9)/rA:32nCCCNCSNCOCSCNNCNCCOCCCCCCClCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s25;s3;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀ClN₅O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3213
Area:	734.367
Solvation:	-5.03789
Coulombic:	-47.5904

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.011
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.52
LogP (Chemaxon):	4.65

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