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Chemical ID: 7372285

Cc1ccc(cc1F)NC(=O)CSc2nnc(n2CC(C)C)c3ccccc3F

Chemical ID:

7372285

Name [?]:

N-(3-fluoro-4-methyl-phenyl)-2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1F)NC(=O)CSc2nnc(n2CC(C)C)c3ccccc3F

InChi [?]:

InChI=1/C21H22F2N4OS/c1-13(2)11-27-20(16-6-4-5-7-17(16)22)25-26-21(27)29-12-19(28)24-15-9-8-14(3)18(23)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:21,22,1,25,26,24,27,3,4,6,19,12,20,2,5,23,28,7,10,17,14,29,8,9,16,15,18,11,13/E:(1,2)/rA:29nCCCCCCCFNCOCSCNNCNCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s20;s17;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂F₂N₄OS
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8058
Area:	615.429
Solvation:	-4.57993
Coulombic:	-41.1358

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.489
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.16
LogP (Chemaxon):	5.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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