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Chemical ID: 7520117

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4

Chemical ID:

7520117

Name [?]:

4-methoxy-N-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4

InChi [?]:

InChI=1/C25H22N4O3S/c1-32-21-14-12-19(13-15-21)24(31)26-16-23-27-28-25(29(23)20-10-6-3-7-11-20)33-17-22(30)18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,31,21,30,32,20,22,29,33,19,23,5,7,4,8,12,25,28,6,18,3,26,13,9,16,11,14,15,17,27,10,2,24/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCOCCCCCCCONCCNNCNCCCCCCSCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₃S
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	12.8647
Area:	721.452
Solvation:	-5.17155
Coulombic:	-51.1222

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.77
LogP (Chemaxon):	None

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