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Chemical ID: 5132589

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)COc3ccc(cc3)OC

Chemical ID:

5132589

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)COc3ccc(cc3)OC

InChi [?]:

InChI=1/C21H23N5O5S/c1-4-25-19(12-31-17-9-7-16(30-3)8-10-17)23-24-21(25)32-13-20(27)22-15-6-5-14(2)18(11-15)26(28)29/h5-11H,4,12-13H2,1-3H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,22,32,2,15,14,27,29,26,30,18,23,9,16,13,28,25,17,4,10,7,12,5,6,3,19,11,20,21,31,24,8/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:32nCCNCNNCSCCONCCCCCCN+OO-CCOCCCCCCOC/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;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.12876
Area:	706.255
Solvation:	-10.5276
Coulombic:	-58.4039

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	457.504
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.55
LogP (Chemaxon):	3.3

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