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Chemical ID: 3845095

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)NCc4ccccc4

Chemical ID:

3845095

Name [?]:

N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)NCc4ccccc4

InChi [?]:

InChI=1/C25H24N4O3S/c1-31-21-12-8-19(9-13-21)24-27-28-25(29(24)20-10-14-22(32-2)15-11-20)33-17-23(30)26-16-18-6-4-3-5-7-18/h3-15H,16-17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,21,31,30,32,29,33,5,7,15,19,4,8,16,18,27,23,28,6,14,3,17,24,9,12,26,10,11,13,25,2,20,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCOCCCCCCCNNCNCCCCCCOCSCCONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s12;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3617
Area:	715.285
Solvation:	-5.52047
Coulombic:	-49.4119

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	460.549
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.07
LogP (Chemaxon):	3.82

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