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Chemical ID: 7532816

CCn1c(nnc1SCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])c3ccncc3

Chemical ID:

7532816

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])c3ccncc3

InChi [?]:

InChI=1/C18H18N6O4S/c1-3-23-17(12-6-8-19-9-7-12)21-22-18(23)29-11-16(25)20-14-5-4-13(24(26)27)10-15(14)28-2/h4-10H,3,11H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,20,2,15,14,25,29,26,28,17,9,24,16,13,18,10,4,7,27,12,5,6,3,21,11,22,23,19,8/E:(6,7)(8,9)(26,27)/CRV:24.5/rA:29nCCNCNNCSCCONCCCCCCOCN+OO-CCCNCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;d21;s21;s4;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₆O₄S
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	6.62674
Area:	636.399
Solvation:	-9.28324
Coulombic:	-54.6338

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.39
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