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Chemical ID: 5296115

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3

Chemical ID:

5296115

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3

InChi [?]:

InChI=1/C22H24N4O2S/c1-3-14-26-20(15-28-19-8-6-5-7-9-19)24-25-22(26)29-16-21(27)23-18-12-10-17(4-2)11-13-18/h3,5-13H,1,4,14-16H2,2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:21,1,20,2,27,26,28,25,29,4,8,5,7,19,22,12,3,6,24,17,10,14,9,16,15,18,11,23,13/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCNCOCSCNNCNCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3312
Area:	669.616
Solvation:	-4.40925
Coulombic:	-42.9648

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.518
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.73
LogP (Chemaxon):	4.39

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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