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Chemical ID: 5893367

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)Cc4ccccc4)Cl

Chemical ID:

5893367

Name [?]:

N-[[4-(5-chloro-2-methyl-phenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenyl-acetamide

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)Cc4ccccc4)Cl

InChi [?]:

InChI=1/C26H25ClN4O2S/c1-18-11-12-21(27)15-23(18)31-24(16-28-25(32)14-19-7-4-3-5-8-19)29-30-26(31)34-17-20-9-6-10-22(13-20)33-2/h3-13,15H,14,16-17H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,22,31,30,32,17,29,33,16,18,3,4,20,27,6,23,14,2,28,15,5,19,7,9,25,12,34,24,10,11,8,26,21,13/E:(4,5)(7,8)/rA:34nCCCCCCCNCNNCSCCCCCCCOCCNCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4279
Area:	759.951
Solvation:	-4.57084
Coulombic:	-42.6951

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.021
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.82
LogP (Chemaxon):	5.11

Name Annotations

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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