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Chemical ID: 3854328

CCc1ccc(cc1)OCc2nnc(n2CC)SCC(=O)Nc3ccccc3Br

Chemical ID:

3854328

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)OCc2nnc(n2CC)SCC(=O)Nc3ccccc3Br

InChi [?]:

InChI=1/C21H23BrN4O2S/c1-3-15-9-11-16(12-10-15)28-13-19-24-25-21(26(19)4-2)29-14-20(27)23-18-8-6-5-7-17(18)22/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,17,2,16,26,25,27,24,4,8,5,7,10,19,3,6,28,23,11,20,14,29,22,12,13,15,21,9,18/E:(9,10)(11,12)/rA:29nCCCCCCCCOCCNNCNCCSCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;s14;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃BrN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9378
Area:	679.823
Solvation:	-4.05779
Coulombic:	-41.7467

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.403
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.33
LogP (Chemaxon):	4.14

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