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Chemical ID: 7516963

COc1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)Nc4cccc(c4)SC

Chemical ID:

7516963

Name [?]:

2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)Nc4cccc(c4)SC

InChi [?]:

InChI=1/C25H24N4O3S2/c1-31-20-11-13-21(14-12-20)32-16-23-27-28-25(29(23)19-8-4-3-5-9-19)34-17-24(30)26-18-7-6-10-22(15-18)33-2/h3-15H,16-17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,34,19,18,20,29,28,17,21,30,4,8,5,7,32,10,23,27,16,3,6,31,11,24,14,26,12,13,15,25,2,9,33,22/E:(4,5)(8,9)(11,12)(13,14)/rA:34nCOCCCCCCOCCNNCNCCCCCCSCCONCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₃S₂
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	12.6992
Area:	754.526
Solvation:	-6.16395
Coulombic:	-48.4715

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.44
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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