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Chemical ID: 7373848

c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3ccc(cc3F)F)c4ccc(cc4)Cl

Chemical ID:

7373848

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3ccc(cc3F)F)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C23H17ClF2N4OS/c24-17-8-6-16(7-9-17)22-28-29-23(30(22)13-15-4-2-1-3-5-15)32-14-21(31)27-20-11-10-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,27,31,28,30,20,19,22,7,14,4,26,29,21,23,18,15,9,12,32,25,24,17,10,11,8,16,13/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCCCCCCCNCNNCSCCONCCCCCCFFCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s21;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇ClF₂N₄OS
All Atoms:	49
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3588
Area:	669.645
Solvation:	-4.38236
Coulombic:	-42.843

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	470.923
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.18
LogP (Chemaxon):	5.22

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