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Chemical ID: 6185651

COc1ccc(cc1)C(=O)NCc2nnc(n2c3cccc(c3)Cl)SCc4ccccc4

Chemical ID:

6185651

Name [?]:

N-[[5-benzylsulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3cccc(c3)Cl)SCc4ccccc4

InChi [?]:

InChI=1/C24H21ClN4O2S/c1-31-21-12-10-18(11-13-21)23(30)26-15-22-27-28-24(32-16-17-6-3-2-4-7-17)29(22)20-9-5-8-19(25)14-20/h2-14H,15-16H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,20,28,32,21,19,5,7,4,8,23,12,26,27,6,22,18,3,13,9,16,24,11,14,15,17,10,2,25/E:(3,4)(6,7)(10,11)(12,13)/rA:32nCOCCCCCCCONCCNNCNCCCCCCClSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0428
Area:	722.146
Solvation:	-4.01084
Coulombic:	-44.4205

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.968
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.78
LogP (Chemaxon):	4.52

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