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Chemical ID: 5366674

Cc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3C)[N+](=O)[O-]

Chemical ID:

5366674

Name [?]:

2-[4-allyl-5-[(2-methyl-4-nitro-phenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide

SMILES [?]:

Cc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3C)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H24N6O4S/c1-4-11-28-20(13-21(30)24-18-8-6-5-7-15(18)2)26-27-23(28)34-14-22(31)25-19-10-9-17(29(32)33)12-16(19)3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,30)(H,25,31)

InChi Info:

AuxInfo=1/1/N:19,1,31,18,4,5,3,6,27,26,17,29,11,21,2,30,28,7,25,12,9,22,15,8,24,13,14,16,32,10,23,33,34,20/E:(32,33)/CRV:29.5/rA:34nCCCCCCCNCOCCNNCNCCCSCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s17;d18;s15;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₆O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36678
Area:	729.783
Solvation:	-9.87779
Coulombic:	-63.427

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.541
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.21
LogP (Chemaxon):	3.01

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