ChemDB: Chemical Search
Download
Chemical ID: 6684856
Chemical ID:
6684856
Name [?]:
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
SMILES [?]:
CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O
InChi [?]:
InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,13,4,16,6,10,8,15,12,17,5,19,18,9,11,7,20/rA:20cCCCCCCNCNCNCCCCCCClClO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s7d10;s5;s12;d13;s14;d15;d12s16;s17;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17Cl2N3O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.10505 |
Area: | 487.995 |
Solvation: | -3.09482 |
Coulombic: | -28.4329 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.21 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.29 |
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 |
---|