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Chemical ID: 7350584

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OCc4ccccc4)C

Chemical ID:

7350584

Name [?]:

N-(4-benzyloxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OCc4ccccc4)C

InChi [?]:

InChI=1/C25H24N4O2S/c1-18-8-12-22(13-9-18)29-19(2)27-28-25(29)32-17-24(30)26-21-10-14-23(15-11-21)31-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,32,29,28,30,27,31,3,7,19,23,4,6,20,22,25,14,2,9,26,18,5,21,15,12,17,10,11,8,16,24,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32nCCCCCCCNCNNCSCCONCCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1923
Area:	706.939
Solvation:	-4.48117
Coulombic:	-40.7393

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.55
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.44
LogP (Chemaxon):	4.69

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