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Chemical ID: 4789259

Chemical ID:

4789259

Name [?]:

2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone

SMILES [?]:

C=CCn1c(nnc1SCC(=O)c2ccccc2)COc3ccccc3

InChi [?]:

InChI=1/C20H19N3O2S/c1-2-13-23-19(14-25-17-11-7-4-8-12-17)21-22-20(23)26-15-18(24)16-9-5-3-6-10-16/h2-12H,1,13-15H2

InChi Info:

AuxInfo=1/0/N:1,2,16,24,15,17,23,25,14,18,22,26,3,19,10,13,21,11,5,8,6,7,4,12,20,9/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCNCNNCSCCOCCCCCCCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6251
Area:	595.317
Solvation:	-4.25785
Coulombic:	-31.328

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	365.45
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.41
LogP (Chemaxon):	3.51

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