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Chemical ID: 4413322

Cc1cccc(c1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)[N+](=O)[O-])C

Chemical ID:

4413322

Name [?]:

2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)[N+](=O)[O-])C

InChi [?]:

InChI=1/C25H23N5O3S/c1-17-7-6-8-18(2)23(17)26-22(31)16-34-25-28-27-24(20-11-13-21(14-12-20)30(32)33)29(25)15-19-9-4-3-5-10-19/h3-14H,15-16H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,34,22,21,23,4,3,5,20,24,26,30,27,29,18,11,2,6,19,25,28,9,7,16,13,8,15,14,17,31,10,32,33,12/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)(32,33)/CRV:30.5/rA:34nCCCCCCCNCOCSCNNCNCCCCCCCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;s28;d31;s31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.57449
Area:	707.372
Solvation:	-9.10981
Coulombic:	-45.8858

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.548
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.46
LogP (Chemaxon):	4.66

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