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Chemical ID: 5977577

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)C(C)NC(=O)C(c4ccccc4)Cl

Chemical ID:

5977577

Name [?]:

2-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]ethyl]-2-phenyl-acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)C(C)NC(=O)C(c4ccccc4)Cl

InChi [?]:

InChI=1/C26H24ClFN4OS/c1-17-8-14-22(15-9-17)32-24(18(2)29-25(33)23(27)20-6-4-3-5-7-20)30-31-26(32)34-16-19-10-12-21(28)13-11-19/h3-15,18,23H,16H2,1-2H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,23,31,30,32,29,33,3,7,16,20,17,19,4,6,14,2,22,15,28,18,5,27,9,25,12,34,21,24,10,11,8,26,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCCCCCNCNNCSCCCCCCCFCCNCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;s22;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄ClFN₄OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	14.8113
Area:	744.746
Solvation:	-3.80739
Coulombic:	-41.7668

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.012
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.37
LogP (Chemaxon):	6.24

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