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Chemical ID: 5306161

Chemical ID:

5306161

Name [?]:

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(m-tolyl)acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc(c2)C)c3ccccc3

InChi [?]:

InChI=1/C19H20N4OS/c1-3-23-18(15-9-5-4-6-10-15)21-22-19(23)25-13-17(24)20-16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,19,2,23,22,24,15,16,21,25,14,18,9,17,20,13,10,4,7,12,5,6,3,11,8/E:(5,6)(9,10)/rA:25nCCNCNNCSCCONCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6111
Area:	577.517
Solvation:	-2.82686
Coulombic:	-34.5881

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	352.454
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.39
LogP (Chemaxon):	4.11

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