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Chemical ID: 7531248

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(cc3F)Br

Chemical ID:

7531248

Name [?]:

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

SMILES [?]:

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(cc3F)Br

InChi [?]:

InChI=1/C20H19BrFN5O2S/c1-12-5-3-4-6-15(12)23-18(28)10-17-25-26-20(27(17)2)30-11-19(29)24-16-8-7-13(21)9-14(16)22/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,17,4,5,3,6,25,24,27,11,19,2,26,28,7,23,12,9,20,15,30,29,8,22,13,14,16,10,21,18/rA:30nCCCCCCCNCOCCNNCNCSCCONCCCCCCFBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉BrFN₅O₂S
All Atoms:	49
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	11.7205
Area:	673.038
Solvation:	-5.1054
Coulombic:	-54.5857

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.56
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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