ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5132310

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccccc3OC

Chemical ID:

5132310

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccccc3OC

InChi [?]:

InChI=1/C20H21N5O4S/c1-4-24-19(15-7-5-6-8-17(15)29-3)22-23-20(24)30-12-18(26)21-16-10-9-14(25(27)28)11-13(16)2/h5-11H,4,12H2,1-3H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,19,30,2,25,26,24,27,15,14,17,9,18,16,23,13,28,10,4,7,12,5,6,3,20,11,21,22,29,8/E:(27,28)/CRV:25.5/rA:30nCCNCNNCSCCONCCCCCCCN+OO-CCCCCCOC/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;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.01245
Area:	659.804
Solvation:	-9.48265
Coulombic:	-51.6516

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	427.478
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.86
LogP (Chemaxon):	3.16

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