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Chemical ID: 4788601

Cc1ccc(c(c1)Br)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)OC

Chemical ID:

4788601

Name [?]:

2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methyl-phenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)Br)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)OC

InChi [?]:

InChI=1/C21H21BrN4O2S/c1-4-11-26-20(15-6-8-16(28-3)9-7-15)24-25-21(26)29-13-19(27)23-18-10-5-14(2)12-17(18)22/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:21,1,29,20,3,23,27,24,26,4,19,7,12,2,22,25,6,5,10,17,14,8,9,16,15,18,11,28,13/E:(6,7)(8,9)/rA:29nCCCCCCCBrNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.4602
Area:	659.459
Solvation:	-4.02622
Coulombic:	-42.5452

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.387
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.3
LogP (Chemaxon):	4.39

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

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Chemical Mix	Source	External ID	Descriptor	Value