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Chemical ID: 7532119

Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)I

Chemical ID:

7532119

Name [?]:

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

SMILES [?]:

Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)I

InChi [?]:

InChI=1/C19H19IN4O2S/c1-13-5-3-4-6-16(13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-15-9-7-14(20)8-10-15/h3-10H,11-12H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,15,4,5,3,6,23,25,22,26,9,17,2,24,21,7,10,18,13,27,20,11,12,14,19,8,16/E:(7,8)(9,10)/rA:27nCCCCCCCOCCNNCNCSCCONCCCCCCI/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉IN₄O₂S
All Atoms:	46
Heavy Atoms:	27
Chiral Atoms:	None

ZAP Information [?]

Total:	12.1369
Area:	655.6
Solvation:	-4.25309
Coulombic:	-40.632

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.51
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

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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