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Chemical ID: 7533306

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)CC(=O)Nc3ccccc3

Chemical ID:

7533306

Name [?]:

2-[[4-ethyl-5-(phenylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)CC(=O)Nc3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,2,30,29,31,28,32,15,14,18,23,9,16,27,13,17,4,24,10,7,26,12,5,6,3,19,25,11,20,21,8/E:(5,6)(7,8)(30,31)/CRV:27.5/rA:32nCCNCNNCSCCONCCCCCCN+OO-CCCONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s4;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₆O₄S
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	7.78115
Area:	695.44
Solvation:	-9.60486
Coulombic:	-62.4837

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.79
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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