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Chemical ID: 6443271

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2c3ccccc3)c4ccc(cc4)O

Chemical ID:

6443271

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2c3ccccc3)c4ccc(cc4)O

InChi [?]:

InChI=1/C23H19N5O4S/c1-15(22(30)24-17-9-11-19(12-10-17)28(31)32)33-23-26-25-21(16-7-13-20(29)14-8-16)27(23)18-5-3-2-4-6-18/h2-15,29H,1H3,(H,24,30)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,22,26,28,32,7,11,8,10,29,31,2,27,6,21,9,30,19,3,16,5,18,17,20,12,33,4,13,14,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s19;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.02343
Area:	684.396
Solvation:	-9.08646
Coulombic:	-62.107

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	461.494
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.75
LogP (Chemaxon):	4.91

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