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Chemical ID: 4455693

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4455693

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N5O4S/c1-2-34-22-14-10-20(11-15-22)26-23(31)17-35-25-28-27-24(19-8-12-21(13-9-19)30(32)33)29(25)16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,22,26,28,32,6,8,29,31,5,9,20,13,21,27,7,30,4,11,18,15,10,17,16,19,33,12,34,35,3,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:30.5/rA:35nCCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;s21;d22;s23;d24;d21s25;s18;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.22963
Area:	737.136
Solvation:	-10.1988
Coulombic:	-52.8565

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.547
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.35
LogP (Chemaxon):	5.12

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