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Chemical ID: 3855783

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)COc3cccc(c3)OC)CC

Chemical ID:

3855783

Name [?]:

N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)COc3cccc(c3)OC)CC

InChi [?]:

InChI=1/C24H30N4O3S/c1-5-17-10-8-11-18(6-2)23(17)25-22(29)16-32-24-27-26-21(28(24)7-3)15-31-20-13-9-12-19(14-20)30-4/h8-14H,5-7,15-16H2,1-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,32,20,30,2,31,19,5,25,4,6,26,24,28,21,12,3,7,27,23,17,10,8,14,9,16,15,18,11,29,22,13/E:(1,2)(5,6)(10,11)(17,18)/rA:32nCCCCCCCCNCOCSCNNCNCCCOCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s7;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.222
Area:	720.375
Solvation:	-5.78736
Coulombic:	-47.6857

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	454.586
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.93
LogP (Chemaxon):	3.31

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