ChemDB: Chemical Search
Download
Chemical ID: 7215787
Chemical ID:
7215787
Name [?]:
N-allyl-2-[[5-[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1c(c(n(n1)CCc2nnc(n2C)SCC(=O)NCC=C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H21N7O3S/c1-5-7-16-13(23)9-26-15-18-17-12(20(15)4)6-8-21-11(3)14(22(24)25)10(2)19-21/h5H,1,6-9H2,2-4H3,(H,16,23)
InChi Info:
AuxInfo=1/1/N:22,1,23,14,21,8,20,7,16,2,4,9,17,3,12,19,10,11,6,13,5,24,18,25,26,15/E:(24,25)/CRV:22.5/rA:26nCCCCNNCCCNNCNCSCCONCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s12;s15;s16;d17;s17;s19;s20;d21;s4;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21N7O3S |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28985 |
Area: | 627.361 |
Solvation: | -8.39417 |
Coulombic: | -49.8235 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 379.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.55 |
LogP (Chemaxon): | 0.22 |
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 |
---|