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Chemical ID: 5403323

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5403323

Name [?]:

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

SMILES [?]:

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C21H22N6O4S/c1-13-6-4-5-7-16(13)23-19(28)11-18-24-25-21(26(18)3)32-12-20(29)22-15-9-8-14(2)17(10-15)27(30)31/h4-10H,11-12H2,1-3H3,(H,22,29)(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,32,17,4,5,3,6,25,24,28,11,19,2,26,23,7,27,12,9,20,15,22,8,13,14,16,29,10,21,30,31,18/E:(30,31)/CRV:27.5/rA:32nCCCCCCCNCOCCNNCNCSCCONCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₆O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.91049
Area:	702.548
Solvation:	-9.65321
Coulombic:	-62.0474

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	454.503
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.59
LogP (Chemaxon):	2.92

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