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Chemical ID: 5891139

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

Chemical ID:

5891139

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C23H27N5O4S/c1-15(24-21(29)23(2,3)4)20-25-26-22(33-14-16-7-6-8-19(13-16)32-5)27(20)17-9-11-18(12-10-17)28(30)31/h6-13,15H,14H2,1-5H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,31,32,33,26,21,20,22,9,13,10,12,24,18,2,19,8,11,23,3,28,6,30,27,4,5,7,14,29,15,16,25,17/E:(2,3,4)(9,10)(11,12)(30,31)/CRV:28.5/rA:33cCCCNNCNCCCCCCN+OO-SCCCCCCCOCNCOCCCC/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;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.9882
Area:	729.472
Solvation:	-9.2486
Coulombic:	-53.4059

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.558
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.48
LogP (Chemaxon):	4.62

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