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Chemical ID: 5130779

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl)Cc3ccccc3

Chemical ID:

5130779

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl)Cc3ccccc3

InChi [?]:

InChI=1/C19H18ClN5O3S/c1-2-24-17(10-13-6-4-3-5-7-13)22-23-19(24)29-12-18(26)21-14-8-9-15(20)16(11-14)25(27)28/h3-9,11H,2,10,12H2,1H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,25,29,14,15,23,18,9,24,13,16,17,4,10,7,22,12,5,6,3,19,11,20,21,8/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:29nCCNCNNCSCCONCCCCCCN+OO-ClCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s4;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈ClN₅O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.54435
Area:	652.437
Solvation:	-8.76659
Coulombic:	-43.3836

Bond Count [?]

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

Chemical Properties

Molecular Weight:	431.897
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.16
LogP (Chemaxon):	3.95

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