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Chemical ID: 5136137

Cn1c(nnc1SCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])Cc3ccccc3

Chemical ID:

5136137

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])Cc3ccccc3

InChi [?]:

InChI=1/C19H19N5O4S/c1-23-17(10-13-6-4-3-5-7-13)21-22-19(23)29-12-18(25)20-15-9-8-14(24(26)27)11-16(15)28-2/h3-9,11H,10,12H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,19,27,26,28,25,29,14,13,23,16,8,24,15,12,17,3,9,6,11,4,5,2,20,10,21,22,18,7/E:(4,5)(6,7)(26,27)/CRV:24.5/rA:29nCNCNNCSCCONCCCCCCOCN+OO-CCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;d20;s20;s3;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₅O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.97293
Area:	642.64
Solvation:	-9.09307
Coulombic:	-50.7809

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.451
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.03
LogP (Chemaxon):	2.83

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