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Chemical ID: 3854388

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2Cc3ccccc3)COc4ccccc4

Chemical ID:

3854388

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2Cc3ccccc3)COc4ccccc4

InChi [?]:

InChI=1/C26H26N4O2S/c1-19-13-14-23(20(2)15-19)27-25(31)18-33-26-29-28-24(17-32-22-11-7-4-8-12-22)30(26)16-21-9-5-3-6-10-21/h3-15H,16-18H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,8,23,31,22,24,30,32,21,25,29,33,3,4,7,19,26,12,2,6,20,28,5,17,10,14,9,16,15,18,11,27,13/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCCNCOCSCNNCNCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8881
Area:	703.395
Solvation:	-4.69678
Coulombic:	-42.5623

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.576
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.59
LogP (Chemaxon):	4.85

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