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Chemical ID: 5893272

COc1cccc(c1)CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)c4cccs4

Chemical ID:

5893272

Name [?]:

N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

SMILES [?]:

COc1cccc(c1)CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)c4cccs4

InChi [?]:

InChI=1/C22H18Cl2N4O2S2/c1-30-16-5-2-4-14(10-16)13-32-22-27-26-20(12-25-21(29)19-6-3-9-31-19)28(22)18-8-7-15(23)11-17(18)24/h2-11H,12-13H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,5,30,6,4,29,18,17,31,8,20,24,9,7,19,3,21,16,28,14,26,11,23,22,25,13,12,15,27,2,32,10/rA:32nCOCCCCCCCSCNNCNCCCCCCClClCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s19;s14;s24;s25;d26;s26;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈Cl₂N₄O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4744
Area:	737.655
Solvation:	-3.96696
Coulombic:	-44.3846

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	505.441
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.43
LogP (Chemaxon):	4.46

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

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Chemical Mix	Source	External ID	Descriptor	Value