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Chemical ID: 5548193

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)Cc3cccc4c3cccc4

Chemical ID:

5548193

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C22H19ClN4OS/c1-27-20(13-16-7-4-6-15-5-2-3-8-19(15)16)25-26-22(27)29-14-21(28)24-18-11-9-17(23)10-12-18/h2-12H,13-14H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,28,27,22,29,23,21,26,14,16,13,17,19,8,24,20,15,12,25,3,9,6,18,11,4,5,2,10,7/E:(9,10)(11,12)/rA:29nCNCNNCSCCONCCCCCCClCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉ClN₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5946
Area:	641.656
Solvation:	-3.44677
Coulombic:	-34.0627

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	422.931
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.23
LogP (Chemaxon):	4.65

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