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Chemical ID: 5365749

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccc(cc3)OC

Chemical ID:

5365749

Name [?]:

2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccc(cc3)OC

InChi [?]:

InChI=1/C22H26N4O3S/c1-4-16-6-8-17(9-7-16)23-21(27)15-30-22-25-24-20(26(22)5-2)14-29-19-12-10-18(28-3)11-13-19/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,30,2,19,4,8,5,7,25,27,24,28,21,12,3,6,26,23,17,10,14,9,16,15,18,11,29,22,13/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCNCOCSCNNCNCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5983
Area:	688.847
Solvation:	-5.62282
Coulombic:	-47.4259

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	426.533
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.45
LogP (Chemaxon):	3.74

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