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Chemical ID: 7353650

c1ccc(cc1)c2nnc(n2Cc3ccc4c(c3)OCO4)SCCOc5ccc(cc5)Cl

Chemical ID:

7353650

Name [?]:

4-(benzo[1,3]dioxol-5-ylmethyl)-3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole

SMILES [?]:

c1ccc(cc1)c2nnc(n2Cc3ccc4c(c3)OCO4)SCCOc5ccc(cc5)Cl

InChi [?]:

InChI=1/C24H20ClN3O3S/c25-19-7-9-20(10-8-19)29-12-13-32-24-27-26-23(18-4-2-1-3-5-18)28(24)15-17-6-11-21-22(14-17)31-16-30-21/h1-11,14H,12-13,15-16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,14,28,30,27,31,15,24,23,18,12,20,13,4,29,26,16,17,7,10,32,8,9,11,25,21,19,22/E:(2,3)(4,5)(7,8)(9,10)/rA:32nCCCCCCCNNCNCCCCCCCOCOSCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s10;s22;s23;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₃O₃S
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	12.5691
Area:	688.762
Solvation:	-4.64991
Coulombic:	-39.8482

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	7.81
LogP (Chemaxon):	None

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