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Chemical ID: 7517210

COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCc4cccc(c4)F

Chemical ID:

7517210

Name [?]:

3-(3,4-dimethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCc4cccc(c4)F

InChi [?]:

InChI=1/C23H20FN3O2S/c1-28-20-12-11-17(14-21(20)29-2)22-25-26-23(27(22)19-9-4-3-5-10-19)30-15-16-7-6-8-18(24)13-16/h3-14H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,19,18,20,26,25,27,17,21,5,4,29,7,23,24,6,28,16,3,8,11,14,30,12,13,15,2,9,22/E:(4,5)(9,10)/rA:30nCOCCCCCCOCCNNCNCCCCCCSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₃O₂S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	10.0803
Area:	633.693
Solvation:	-5.76201
Coulombic:	-33.0578

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.79
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