ChemDB: Chemical Search
Download
Chemical ID: 5320508
Chemical ID:
5320508
Name [?]:
3-isopropylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILES [?]:
Cc1c(=O)[nH]c(nn1)SC(C)C
InChi [?]:
InChI=1/C7H11N3OS/c1-4(2)12-7-8-6(11)5(3)9-10-7/h4H,1-3H3,(H,8,10,11)
InChi Info:
AuxInfo=1/1/N:11,12,1,10,2,3,6,5,8,7,4,9/E:(1,2)/rA:12nCCCONCNNSCCC/rB:s1;s2;d3;s3;s5;d6;d2s7;s6;s9;s10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H11N3OS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36575 |
Area: | 346.511 |
Solvation: | -1.29701 |
Coulombic: | -26.5407 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 185.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.67 |
LogP (Chemaxon): | 0.19 |
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 |
---|