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Chemical ID: 5891140

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)c4ccccc4

Chemical ID:

5891140

Name [?]:

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)c4ccccc4

InChi [?]:

InChI=1/C25H23N5O4S/c1-17(26-24(31)19-8-4-3-5-9-19)23-27-28-25(35-16-18-7-6-10-22(15-18)34-2)29(23)20-11-13-21(14-12-20)30(32)33/h3-15,17H,16H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,26,33,32,34,21,20,31,35,22,9,13,10,12,24,18,2,19,30,8,11,23,3,28,6,27,4,5,7,14,29,15,16,25,17/E:(4,5)(8,9)(11,12)(13,14)(32,33)/CRV:30.5/rA:35cCCCNNCNCCCCCCN+OO-SCCCCCCCOCNCOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s6;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s2;s27;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.44451
Area:	751.657
Solvation:	-9.34692
Coulombic:	-55.3921

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	489.547
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.45
LogP (Chemaxon):	4.5

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