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Chemical ID: 5548006

c1ccc(cc1)Cn2c(nnc2SCc3ccc(cc3)Br)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5548006

Name [?]:

4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,2,4-triazole

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCc3ccc(cc3)Br)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17BrN4O2S/c23-19-10-6-17(7-11-19)15-30-22-25-24-21(18-8-12-20(13-9-18)27(28)29)26(22)14-16-4-2-1-3-5-16/h1-13H,14-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,16,20,23,27,17,19,24,26,7,14,4,15,22,18,25,9,12,21,10,11,8,28,29,30,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:27.5/rA:30nCCCCCCCNCNNCSCCCCCCCBrCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇BrN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.79805
Area:	651.336
Solvation:	-7.48534
Coulombic:	-28.1865

Bond Count [?]

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

Chemical Properties

Molecular Weight:	481.366
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.78
LogP (Chemaxon):	6.73

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