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Chemical ID: 5635664

c1ccc(cc1)Cn2c(nnc2SCc3c(cccc3Cl)Cl)c4cccs4

Chemical ID:

5635664

Name [?]:

4-benzyl-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCc3c(cccc3Cl)Cl)c4cccs4

InChi [?]:

InChI=1/C20H15Cl2N3S2/c21-16-8-4-9-17(22)15(16)13-27-20-24-23-19(18-10-5-11-26-18)25(20)12-14-6-2-1-3-7-14/h1-11H,12-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,25,3,5,17,19,24,26,7,14,4,15,16,20,23,9,12,22,21,10,11,8,27,13/E:(2,3)(6,7)(8,9)(16,17)(21,22)/rA:27nCCCCCCCNCNNCSCCCCCCCClClCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s16;s9;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅Cl₂N₃S₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5212
Area:	608.476
Solvation:	-1.6907
Coulombic:	-18.2193

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	432.391
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	7.48
LogP (Chemaxon):	6.43

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