ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5545203

Cc1cccc(c1OCc2nnc(n2C)SCC(=O)Nc3ccccc3Cl)C

Chemical ID:

5545203

Name [?]:

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

SMILES [?]:

Cc1cccc(c1OCc2nnc(n2C)SCC(=O)Nc3ccccc3Cl)C

InChi [?]:

InChI=1/C20H21ClN4O2S/c1-13-7-6-8-14(2)19(13)27-11-17-23-24-20(25(17)3)28-12-18(26)22-16-10-5-4-9-15(16)21/h4-10H,11-12H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,28,15,24,23,4,3,5,25,22,9,17,2,6,26,21,10,18,7,13,27,20,11,12,14,19,8,16/E:(1,2)(7,8)(13,14)/rA:28nCCCCCCCOCCNNCNCSCCONCCCCCCClC/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;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₄O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1104
Area:	639.773
Solvation:	-3.88392
Coulombic:	-41.9859

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.925
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.29
LogP (Chemaxon):	3.59

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