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Chemical ID: 5300217

Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)COc3ccccc3)C

Chemical ID:

5300217

Name [?]:

2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)COc3ccccc3)C

InChi [?]:

InChI=1/C22H24N4O2S/c1-4-13-26-19(14-28-18-11-6-5-7-12-18)24-25-22(26)29-15-20(27)23-21-16(2)9-8-10-17(21)3/h4-12H,1,13-15H2,2-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:20,1,29,19,26,25,27,4,3,5,24,28,18,21,11,2,6,23,16,9,7,13,8,15,14,17,10,22,12/E:(2,3)(6,7)(9,10)(11,12)(16,17)/rA:29nCCCCCCCNCOCSCNNCNCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.8845
Area:	656.609
Solvation:	-4.53072
Coulombic:	-42.3719

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.518
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.28
LogP (Chemaxon):	3.16

Name Annotations

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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