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Chemical ID: 5302361

Cc1ccc(cc1)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)Br

Chemical ID:

5302361

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C21H21BrN4O2S/c1-3-12-26-19(13-28-18-10-4-15(2)5-11-18)24-25-21(26)29-14-20(27)23-17-8-6-16(22)7-9-17/h3-11H,1,12-14H2,2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:17,1,16,3,7,25,27,24,28,4,6,15,9,19,2,26,23,5,10,20,13,29,22,11,12,14,21,8,18/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCOCCNNCNCCCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁BrN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3947
Area:	671.416
Solvation:	-4.39075
Coulombic:	-42.216

Bond Count [?]

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

Chemical Properties

Molecular Weight:	473.387
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.06
LogP (Chemaxon):	4.79

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