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Chemical ID: 3843169

Chemical ID:

3843169

Name [?]:

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccc(cc2)OC)Cc3ccccc3

InChi [?]:

InChI=1/C20H21N3O2S/c1-3-23-19(13-15-7-5-4-6-8-15)21-22-20(23)26-14-18(24)16-9-11-17(25-2)12-10-16/h4-12H,3,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,24,23,25,22,26,13,17,14,16,20,9,21,12,15,10,4,7,5,6,3,11,18,8/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCNCNNCSCCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s4;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₃O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7719
Area:	603.67
Solvation:	-4.31984
Coulombic:	-28.3351

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	367.466
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.27
LogP (Chemaxon):	3.2

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