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Chemical ID: 7402278

Cc1cc(cc(c1)NC(=O)CSc2nnc(n2c3ccc(cc3)OC)COc4ccccc4)C

Chemical ID:

7402278

Name [?]:

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

SMILES [?]:

Cc1cc(cc(c1)NC(=O)CSc2nnc(n2c3ccc(cc3)OC)COc4ccccc4)C

InChi [?]:

InChI=1/C26H26N4O3S/c1-18-13-19(2)15-20(14-18)27-25(31)17-34-26-29-28-24(16-33-23-7-5-4-6-8-23)30(26)21-9-11-22(32-3)12-10-21/h4-15H,16-17H2,1-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,34,25,31,30,32,29,33,19,23,20,22,3,7,5,26,11,2,4,6,18,21,28,16,9,13,8,15,14,17,10,24,27,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(18,19)/rA:34nCCCCCCCNCOCSCNNCNCCCCCCOCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;s27;s28;d29;s30;d31;d28s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₃S
All Atoms:	60
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6683
Area:	739.888
Solvation:	-5.82888
Coulombic:	-47.9677

Bond Count [?]

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

Chemical Properties

Molecular Weight:	474.576
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.57
LogP (Chemaxon):	4.88

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