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Chemical ID: 4500891

Cc1ccc(cc1Cl)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(c(c3)Cl)F

Chemical ID:

4500891

Name [?]:

2-[5-[(3-chloro-4-fluoro-phenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methyl-phenyl)-acetamide

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(c(c3)Cl)F

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,18,3,4,25,26,6,29,12,20,2,5,24,7,28,27,13,10,21,16,8,30,31,9,23,14,15,17,11,22,19/rA:31nCCCCCCCClNCOCCNNCNCSCCONCCCCCCClF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.188
Area:	709.194
Solvation:	-5.54184
Coulombic:	-54.0652

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	482.359
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.0
LogP (Chemaxon):	4.33

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