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Chemical ID: 5891142

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)c4ccc(cc4)OC

Chemical ID:

5891142

Name [?]:

4-methoxy-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)c4ccc(cc4)OC

InChi [?]:

InChI=1/C26H25N5O5S/c1-17(27-25(32)19-7-13-22(35-2)14-8-19)24-28-29-26(37-16-18-5-4-6-23(15-18)36-3)30(24)20-9-11-21(12-10-20)31(33)34/h4-15,17H,16H2,1-3H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,37,26,21,20,22,31,35,9,13,10,12,32,34,24,18,2,19,30,8,11,33,23,3,28,6,27,4,5,7,14,29,15,16,36,25,17/E:(7,8)(9,10)(11,12)(13,14)(33,34)/CRV:31.5/rA:37cCCCNNCNCCCCCCN+OO-SCCCCCCCOCNCOCCCCCCOC/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;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅O₅S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	8.98371
Area:	789.573
Solvation:	-10.7556
Coulombic:	-61.3424

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	519.573
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.37
LogP (Chemaxon):	4.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value