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Chemical ID: 6443567

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccc(cc3)OC

Chemical ID:

6443567

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccc(cc3)OC

InChi [?]:

InChI=1/C19H19N5O5S/c1-23-17(11-29-16-9-7-15(28-2)8-10-16)21-22-19(23)30-12-18(25)20-13-3-5-14(6-4-13)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,30,13,17,14,16,25,27,24,28,21,8,12,15,26,23,3,9,6,11,4,5,2,18,10,19,20,29,22,7/E:(3,4)(5,6)(7,8)(9,10)(26,27)/CRV:24.5/rA:30nCNCNNCSCCONCCCCCCN+OO-COCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₅O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.66705
Area:	672.78
Solvation:	-11.1525
Coulombic:	-57.3767

Bond Count [?]

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

Chemical Properties

Molecular Weight:	429.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.9
LogP (Chemaxon):	2.49

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