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Chemical ID: 6453353

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3)Cl)c4cccc(c4)Br

Chemical ID:

6453353

Name [?]:

2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)-acetamide

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3)Cl)c4cccc(c4)Br

InChi [?]:

InChI=1/C22H16BrClN4OS/c23-16-7-4-6-15(12-16)21-26-27-22(28(21)19-10-2-1-3-11-19)30-14-20(29)25-18-9-5-8-17(24)13-18/h1-13H,14H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,26,19,25,27,20,18,3,5,29,22,13,24,28,21,17,4,14,8,11,30,23,16,9,10,7,15,12/E:(2,3)(10,11)/rA:30nCCCCCCNCNNCSCCONCCCCCCClCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s8;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆BrClN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.997
Area:	671.852
Solvation:	-2.79926
Coulombic:	-35.7817

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	499.811
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.52
LogP (Chemaxon):	6.02

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