ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5537006

Chemical ID:

5537006

Name [?]:

N-(4-bromo-2-fluoro-phenyl)-2-[(5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CC(C)c1[nH]c(nn1)SCC(=O)Nc2ccc(cc2F)Br

InChi [?]:

InChI=1/C13H14BrFN4OS/c1-7(2)12-17-13(19-18-12)21-6-11(20)16-10-4-3-8(14)5-9(10)15/h3-5,7H,6H2,1-2H3,(H,16,20)(H,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,3,16,15,18,10,2,17,19,14,11,4,6,21,20,13,5,8,7,12,9/E:(1,2)/rA:21nCCCCNCNNSCCONCCCCCCFBr/rB:s1;s2;s2;s4;s5;d6;d4s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄BrFN₄OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.99286
Area:	520.789
Solvation:	-3.02686
Coulombic:	-40.3423

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.245
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.01
LogP (Chemaxon):	2.51

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