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Chemical ID: 5131290

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2C)COc3ccc4ccccc4c3

Chemical ID:

5131290

Name [?]:

2-[[4-methyl-5-(2-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2C)COc3ccc4ccccc4c3

InChi [?]:

InChI=1/C23H21N5O4S/c1-15(22(29)24-18-8-10-19(11-9-18)28(30)31)33-23-26-25-21(27(23)2)14-32-20-12-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,21,29,30,28,31,26,7,11,8,10,25,33,22,2,27,32,6,9,24,19,3,16,5,18,17,20,12,4,13,14,23,15/E:(8,9)(10,11)(30,31)/CRV:28.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s19;s22;s23;s24;d25;s26;s27;d28;s29;d30;d27s31;d24s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	7.90676
Area:	709.872
Solvation:	-9.84004
Coulombic:	-52.8603

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	463.51
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.54
LogP (Chemaxon):	4.28

Name Annotations

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

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