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Chemical ID: 5499232

Chemical ID:

5499232

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2O)Cc3ccccc3

InChi [?]:

InChI=1/C19H20N4O2S/c1-2-23-17(12-14-8-4-3-5-9-14)21-22-19(23)26-13-18(25)20-15-10-6-7-11-16(15)24/h3-11,24H,2,12-13H2,1H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,15,16,22,26,14,17,20,9,21,13,18,4,10,7,12,5,6,3,19,11,8/E:(4,5)(8,9)/rA:26nCCNCNNCSCCONCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s4;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1871
Area:	592.297
Solvation:	-3.62033
Coulombic:	-49.8865

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	368.454
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.79
LogP (Chemaxon):	3.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value