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Chemical ID: 4134974

c1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)Br)COc4ccccc4

Chemical ID:

4134974

Name [?]:

1-(4-bromophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)Br)COc4ccccc4

InChi [?]:

InChI=1/C23H18BrN3O2S/c24-18-13-11-17(12-14-18)21(28)16-30-23-26-25-22(15-29-20-9-5-2-6-10-20)27(23)19-7-3-1-4-8-19/h1-14H,15-16H2

InChi Info:

AuxInfo=1/0/N:1,28,2,6,27,29,3,5,26,30,17,21,18,20,23,13,16,19,4,25,14,8,11,22,9,10,7,15,24,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCNCNNCSCCOCCCCCCBrCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈BrN₃O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4625
Area:	671.104
Solvation:	-4.31506
Coulombic:	-30.5455

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.378
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.16
LogP (Chemaxon):	4.97

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