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Chemical ID: 5164107

Chemical ID:

5164107

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)NCc2ccccc2)Cc3ccccc3

InChi [?]:

InChI=1/C19H20N4OS/c1-23-17(12-15-8-4-2-5-9-15)21-22-19(23)25-14-18(24)20-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,23,16,22,24,15,17,21,25,14,18,19,12,8,20,13,3,9,6,11,4,5,2,10,7/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCNCNNCSCCONCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s3;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.5713
Area:	590.188
Solvation:	-3.18342
Coulombic:	-34.7196

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	352.454
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.49
LogP (Chemaxon):	2.75

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value