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Chemical ID: 6608610

Cc1c(cccc1Cl)n2c(nnc2SCC(=O)c3ccc(cc3)OC(F)F)c4ccncc4

Chemical ID:

6608610

Name [?]:

2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]-ethanone

SMILES [?]:

Cc1c(cccc1Cl)n2c(nnc2SCC(=O)c3ccc(cc3)OC(F)F)c4ccncc4

InChi [?]:

InChI=1/C23H17ClF2N4O2S/c1-14-18(24)3-2-4-19(14)30-21(16-9-11-27-12-10-16)28-29-23(30)33-13-20(31)15-5-7-17(8-6-15)32-22(25)26/h2-12,22H,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,4,19,23,20,22,29,33,30,32,15,2,18,28,21,7,3,16,10,25,13,8,26,27,31,11,12,9,17,24,14/E:(5,6)(7,8)(9,10)(11,12)(25,26)/rA:33nCCCCCCCClNCNNCSCCOCCCCCCOCFFCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s25;s25;s10;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇ClF₂N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6659
Area:	674.367
Solvation:	-5.1933
Coulombic:	-45.3555

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.922
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.91
LogP (Chemaxon):	4.96

Name Annotations

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

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