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Chemical ID: 4459055

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccc(cc3)C

Chemical ID:

4459055

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccc(cc3)C

InChi [?]:

InChI=1/C20H21N5O3S/c1-4-24-19(15-7-5-13(2)6-8-15)22-23-20(24)29-12-18(26)21-17-10-9-16(25(27)28)11-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,29,19,2,25,27,24,28,15,14,17,9,26,18,23,16,13,10,4,7,12,5,6,3,20,11,21,22,8/E:(5,6)(7,8)(27,28)/CRV:25.5/rA:29nCCNCNNCSCCONCCCCCCCN+OO-CCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;d20;s20;s4;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21785
Area:	645.21
Solvation:	-7.9124
Coulombic:	-45.2702

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.479
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.39
LogP (Chemaxon):	3.88

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