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Chemical ID: 3846799

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2C)c3cc(c(c(c3)OC)OC)OC

Chemical ID:

3846799

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2C)c3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C21H23N5O6S/c1-12(20(27)22-14-6-8-15(9-7-14)26(28)29)33-21-24-23-19(25(21)2)13-10-16(30-3)18(32-5)17(11-13)31-4/h6-12H,1-5H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,21,29,33,31,7,11,8,10,27,23,2,22,6,9,26,24,25,19,3,16,5,18,17,20,12,4,13,14,28,32,30,15/E:(3,4)(6,7)(8,9)(10,11)(16,17)(28,29)(30,31)/CRV:26.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCCOCOCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s19;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	4.7003
Area:	698.951
Solvation:	-12.7735
Coulombic:	-64.754

Bond Count [?]

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

Chemical Properties

Molecular Weight:	473.503
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.94
LogP (Chemaxon):	3.03

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