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Chemical ID: 5416011

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CC(=O)Nc3cccc(c3Cl)Cl

Chemical ID:

5416011

Name [?]:

2-[[5-[(2,3-dichlorophenyl)carbamoylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CC(=O)Nc3cccc(c3Cl)Cl

InChi [?]:

InChI=1/C20H18Cl2FN5O2S/c1-2-28-16(10-17(29)25-15-5-3-4-14(21)19(15)22)26-27-20(28)31-11-18(30)24-13-8-6-12(23)7-9-13/h3-9H,2,10-11H2,1H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,26,27,25,15,17,14,18,20,9,16,13,28,24,4,21,10,29,7,31,30,19,12,23,5,6,3,22,11,8/E:(6,7)(8,9)/rA:31nCCNCNNCSCCONCCCCCCFCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈Cl₂FN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1894
Area:	693.826
Solvation:	-5.15627
Coulombic:	-55.1903

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	482.359
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.2
LogP (Chemaxon):	3.55

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