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Chemical ID: 5400628

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CNC(=O)c3ccccc3Br

Chemical ID:

5400628

Name [?]:

2-bromo-N-[[5-[(4-fluorophenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CNC(=O)c3ccccc3Br

InChi [?]:

InChI=1/C19H17BrFN5O2S/c1-26-16(10-22-18(28)14-4-2-3-5-15(14)20)24-25-19(26)29-11-17(27)23-13-8-6-12(21)7-9-13/h2-9H,10-11H2,1H3,(H,22,28)(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,25,26,24,27,14,16,13,17,19,8,15,12,23,28,3,9,21,6,29,18,20,11,4,5,2,10,22,7/E:(6,7)(8,9)/rA:29nCNCNNCSCCONCCCCCCFCNCOCCCCCCBr/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇BrFN₅O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4115
Area:	651.288
Solvation:	-4.87066
Coulombic:	-57.4118

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	478.339
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.66
LogP (Chemaxon):	2.87

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value