ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5303341

Chemical ID:

5303341

Name [?]:

N-(2-ethyl-6-methyl-phenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CCc1cccc(c1NC(=O)CSc2nnc(n2C)c3ccccc3)C

InChi [?]:

InChI=1/C20H22N4OS/c1-4-15-12-8-9-14(2)18(15)21-17(25)13-26-20-23-22-19(24(20)3)16-10-6-5-7-11-16/h5-12H,4,13H2,1-3H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,26,19,2,23,22,24,5,6,21,25,4,12,7,3,20,10,8,17,14,9,16,15,18,11,13/E:(6,7)(10,11)/rA:26nCCCCCCCCNCOCSCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7278
Area:	587.564
Solvation:	-2.96129
Coulombic:	-34.4014

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	366.481
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.45
LogP (Chemaxon):	3.33

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