ChemDB: Chemical Search
Download
Chemical ID: 3928123
Chemical ID:
3928123
Name [?]:
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)acetamide
SMILES [?]:
Cc1nnc(n1C)SCC(=O)Nc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C14H16N4O3S/c1-9-16-17-14(18(9)2)22-8-13(19)15-10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,7,14,15,21,20,18,9,2,13,16,17,10,5,12,3,4,6,11,22,19,8/rA:22nCCNNCNCSCCONCCCCCCOCCO/rB:s1;d2;s3;d4;s2s5;s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N4O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43524 |
Area: | 514.278 |
Solvation: | -4.4217 |
Coulombic: | -46.1123 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.43 |
LogP (Chemaxon): | 0.6 |
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 |
---|