ChemDB: Chemical Search
Download
Chemical ID: 3966663
Chemical ID:
3966663
Name [?]:
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
SMILES [?]:
c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O
InChi [?]:
InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChi Info:
AuxInfo=1/0/N:1,2,5,10,16,14,20,12,18,6,3,4,9,7,8,13,19,15,21,11,17,22/E:(4,5)(6,7)(8,9)(16,17)(18,19)(20,21)/rA:22nCCCCCCFFCCNCNCNCNCNCNO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;d12;s13;s11d14;s9;s16;s17;d18;s19;s17d20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12F2N6O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.65906 |
Area: | 449.344 |
Solvation: | -5.57454 |
Coulombic: | -42.4883 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 0.38 |
LogP (Chemaxon): | 0.26 |
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 |
---|