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Chemical ID: 5164116

Chemical ID:

5164116

Name [?]:

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

SMILES [?]:

CCOc1ccccc1NC(=O)CSc2nnc(n2C)Cc3ccccc3

InChi [?]:

InChI=1/C20H22N4O2S/c1-3-26-17-12-8-7-11-16(17)21-19(25)14-27-20-23-22-18(24(20)2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,20,2,25,24,26,7,6,23,27,8,5,21,13,22,9,4,18,11,15,10,17,16,19,12,3,14/E:(5,6)(9,10)/rA:27nCCOCCCCCCNCOCSCNNCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5234
Area:	623.054
Solvation:	-4.05296
Coulombic:	-41.0888

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.48
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.68
LogP (Chemaxon):	3.22

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