ChemDB: Chemical Search
Download
Chemical ID: 3846799
Chemical ID:
3846799
Name [?]:
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2C)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C21H23N5O6S/c1-12(20(27)22-14-6-8-15(9-7-14)26(28)29)33-21-24-23-19(25(21)2)13-10-16(30-3)18(32-5)17(11-13)31-4/h6-12H,1-5H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,21,29,33,31,7,11,8,10,27,23,2,22,6,9,26,24,25,19,3,16,5,18,17,20,12,4,13,14,28,32,30,15/E:(3,4)(6,7)(8,9)(10,11)(16,17)(28,29)(30,31)/CRV:26.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCCOCOCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s19;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N5O6S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.7003 |
Area: | 698.951 |
Solvation: | -12.7735 |
Coulombic: | -64.754 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 473.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.03 |
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 |
---|