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Chemical ID: 3848285

COc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)O

Chemical ID:

3848285

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)O

InChi [?]:

InChI=1/C24H22N4O3S/c1-31-21-13-9-19(10-14-21)25-22(30)16-32-24-27-26-23(18-7-11-20(29)12-8-18)28(24)15-17-5-3-2-4-6-17/h2-14,29H,15-16H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,27,31,5,7,28,30,4,8,19,12,20,26,6,29,3,10,17,14,9,16,15,18,32,11,2,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5774
Area:	676.404
Solvation:	-5.33272
Coulombic:	-57.5324

Bond Count [?]

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

Chemical Properties

Molecular Weight:	446.523
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.75
LogP (Chemaxon):	4.54

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

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Chemical Mix	Source	External ID	Descriptor	Value