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Chemical ID: 5843504

Cc1cccc(c1OCc2nnc(n2C)SCC(=O)Nc3cc(c(cc3Br)C)C)C

Chemical ID:

5843504

Name [?]:

N-(2-bromo-4,5-dimethyl-phenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cccc(c1OCc2nnc(n2C)SCC(=O)Nc3cc(c(cc3Br)C)C)C

InChi [?]:

InChI=1/C22H25BrN4O2S/c1-13-7-6-8-14(2)21(13)29-11-19-25-26-22(27(19)5)30-12-20(28)24-18-10-16(4)15(3)9-17(18)23/h6-10H,11-12H2,1-5H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,30,28,29,15,4,3,5,25,22,9,17,2,6,24,23,26,21,10,18,7,13,27,20,11,12,14,19,8,16/E:(1,2)(7,8)(13,14)/rA:30nCCCCCCCOCCNNCNCSCCONCCCCCCBrCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅BrN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0598
Area:	678.249
Solvation:	-3.89645
Coulombic:	-41.1403

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	489.43
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.34
LogP (Chemaxon):	4.8

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