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Chemical ID: 6443622

CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])c3ccccc3

Chemical ID:

6443622

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])c3ccccc3

InChi [?]:

InChI=1/C19H19N5O3S/c1-3-23-18(14-7-5-4-6-8-14)21-22-19(23)28-12-17(25)20-16-11-15(24(26)27)10-9-13(16)2/h4-11H,3,12H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,19,2,26,25,27,24,28,17,16,14,9,18,23,15,13,10,4,7,12,5,6,3,20,11,21,22,8/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:28nCCNCNNCSCCONCCCCCCCN+OO-CCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₅O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.7293
Area:	619.484
Solvation:	-7.75779
Coulombic:	-45.7992

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	397.452
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.95
LogP (Chemaxon):	3.41

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

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

Chemical Mix	Source	External ID	Descriptor	Value