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Chemical ID: 7447335

COc1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(cc(cc3Br)F)F)c4ccc(cc4)Cl

Chemical ID:

7447335

Name [?]:

N-(2-bromo-4,6-difluoro-phenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

COc1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(cc(cc3Br)F)F)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C23H16BrClF2N4O2S/c1-33-17-8-6-16(7-9-17)31-22(13-2-4-14(25)5-3-13)29-30-23(31)34-12-20(32)28-21-18(24)10-15(26)11-19(21)27/h2-11H,12H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,29,33,30,32,5,7,4,8,23,21,15,28,31,22,6,3,24,20,16,19,10,13,25,34,26,27,18,11,12,9,17,2,14/E:(2,3)(4,5)(6,7)(8,9)/rA:34nCOCCCCCCNCNNCSCCONCCCCCCBrFFCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s22;s20;s10;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆BrClF₂N₄O₂S
All Atoms:	50
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4856
Area:	713.552
Solvation:	-6.3532
Coulombic:	-46.3079

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	565.818
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.75
LogP (Chemaxon):	4.74

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