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Chemical ID: 5298619

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Br)COc3ccc(cc3)Cl

Chemical ID:

5298619

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Br)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H20BrClN4O2S/c1-3-26-18(11-28-16-7-5-15(22)6-8-16)24-25-20(26)29-12-19(27)23-17-9-4-14(21)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,19,2,15,25,27,24,28,14,17,21,9,18,16,26,23,13,4,10,7,20,29,12,5,6,3,11,22,8/E:(5,6)(7,8)/rA:29nCCNCNNCSCCONCCCCCCCBrCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀BrClN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0131
Area:	689.444
Solvation:	-4.22297
Coulombic:	-40.8737

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.821
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.28
LogP (Chemaxon):	4.26

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