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Chemical ID: 5407192

CC(C)n1c(nnc1SCC(=O)Nc2ccc(cc2)F)c3ccc(cc3)OC

Chemical ID:

5407192

Name [?]:

N-(4-fluorophenyl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CC(C)n1c(nnc1SCC(=O)Nc2ccc(cc2)F)c3ccc(cc3)OC

InChi [?]:

InChI=1/C20H21FN4O2S/c1-13(2)25-19(14-4-10-17(27-3)11-5-14)23-24-20(25)28-12-18(26)22-16-8-6-15(21)7-9-16/h4-11,13H,12H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,3,28,22,26,16,18,15,19,23,25,10,2,21,17,14,24,11,5,8,20,13,6,7,4,12,27,9/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:28nCCCNCNNCSCCONCCCCCCFCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁FN₄O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5037
Area:	616.906
Solvation:	-4.91899
Coulombic:	-43.9889

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	400.471
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.49
LogP (Chemaxon):	3.94

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value