Chemical ID: 3639998

COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCc4ccc(cc4)Cl
Chemical ID:
3639998
Name [?]:
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-28-20-13-10-17(14-21(20)29-2)22-25-26-23(27(22)19-6-4-3-5-7-19)30-15-16-8-11-18(24)12-9-16/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,18,20,17,21,25,29,5,26,28,4,7,23,24,6,27,16,3,8,11,14,30,12,13,15,2,9,22/E:(4,5)(6,7)(8,9)(11,12)/rA:30nCOCCCCCCOCCNNCNCCCCCCSCCCCCCCCl/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20ClN3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.6164
Area:662.414
Solvation:-4.94391
Coulombic:-30.1792
Bond Count [?]
All:33
Single:22
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:437.943
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.25
LogP (Chemaxon):5.63

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Descriptor Annotations

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