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Chemical ID: 6453123

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(ccc3Cl)Cl)c4ccccc4O

Chemical ID:

6453123

Name [?]:

N-(2,5-dichlorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(ccc3Cl)Cl)c4ccccc4O

InChi [?]:

InChI=1/C22H16Cl2N4O2S/c23-14-10-11-17(24)18(12-14)25-20(30)13-31-22-27-26-21(16-8-4-5-9-19(16)29)28(22)15-6-2-1-3-7-15/h1-12,29H,13H2,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,28,3,5,26,29,20,21,18,13,19,4,25,22,17,30,14,8,11,24,23,16,9,10,7,31,15,12/E:(2,3)(6,7)/rA:31nCCCCCCNCNNCSCCONCCCCCCClClCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s19;s8;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆Cl₂N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5863
Area:	685.924
Solvation:	-3.56183
Coulombic:	-51.7599

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.36
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	6.93
LogP (Chemaxon):	4.81

Name Annotations

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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