Common name
huanjunzuo
Formula
C15H18ClN3O
CAS
129586-32-9
IUPAC name
(1R,2R)-rel-1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)cycloheptanol
SMILES
C1CC[C@H]([C@@](CC1)(c1ccc(cc1)Cl)O)n1cncn1.C1CC[C@@H]([C@](CC1)(c1ccc(cc1)Cl)O)n1cncn1
INCHI
InChI=1S/2C15H18ClN3O/c2*16-13-7-5-12(6-8-13)15(20)9-3-1-2-4-14(15)19-11-17-10-18-19/h2*5-8,10-11,14,20H,1-4,9H2/t2*14-,15-/m10/s1
Physicochemical Properties
Molecular weight:
Molar refractivity:
Num. bonds:
Num. double bonds:
Num. triple bonds:
Num. heavy atoms:
Num. nitrogen atom:
Num. oxygen atoms:
Num. sulphur atoms :
Num. P atoms:
Num. halogen atoms:
Num. H-bond acc:
Num. H-bond donors:
Complexity of system:
Lipophilicity
ALogP:
MLogP:
XLogP:
Water Solubility
CLogS:
Geometric
PPSA-1:
PNSA-1:
RPCS:
RNCS:
THSA:
TPSA:
RHSA:
RPSA:
Electrostatic
RPCG:
RNCG:
Flexibility
Num. Rot. bonds: 2
Frac. of Rot. bonds:
AgroPAD
Photostability
Num. arom. bonds:
Num. arom. atoms:
Num. arom. rings:
Num. rings:
Topological
topoRadius:
topoDiameter:
TopoPSA:
Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
RDL:
QEF:
Gau:
