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Chemical ID: 7520457

Cc1cccc(c1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4

Chemical ID:

7520457

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4

InChi [?]:

InChI=1/C25H22N4O2S/c1-18-9-8-12-20(15-18)24(31)26-16-23-27-28-25(29(23)21-13-6-3-7-14-21)32-17-22(30)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,30,20,29,31,19,21,4,3,28,32,5,18,22,7,11,24,2,27,6,17,25,12,8,15,10,13,14,16,26,9,23/E:(4,5)(6,7)(10,11)(13,14)/rA:32nCCCCCCCCONCCNNCNCCCCCCSCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₂S
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	13.8824
Area:	706.842
Solvation:	-3.78868
Coulombic:	-44.8954

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.29
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