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Chemical ID: 5548213

C=CCn1c(nnc1SCc2cccc(c2)Br)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5548213

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCc2cccc(c2)Br)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H15BrN4O2S/c1-2-10-22-17(14-6-8-16(9-7-14)23(24)25)20-21-18(22)26-12-13-4-3-5-15(19)11-13/h2-9,11H,1,10,12H2

InChi Info:

AuxInfo=1/0/N:1,2,13,12,14,19,23,20,22,3,16,10,11,18,15,21,5,8,17,6,7,4,24,25,26,9/E:(6,7)(8,9)(24,25)/CRV:23.5/rA:26nCCCNCNNCSCCCCCCCBrCCCCCCN+OO-/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s5;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅BrN₄O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	7.91199
Area:	599.347
Solvation:	-7.07169
Coulombic:	-28.2759

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.307
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.68
LogP (Chemaxon):	5.69

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

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

Chemical Mix	Source	External ID	Descriptor	Value