Chemical ID: 5303563

Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SCc4cccc(c4)F
Chemical ID:
5303563
Name [?]:
3-[(3-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(m-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SCc4cccc(c4)F
InChi [?]:
InChI=1/C23H20FN3OS/c1-16-5-3-7-18(13-16)22-25-26-23(29-15-17-6-4-8-19(24)14-17)27(22)20-9-11-21(28-2)12-10-20/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,4,25,3,24,5,26,14,18,15,17,7,28,22,2,23,6,27,13,16,8,11,29,9,10,12,19,21/E:(9,10)(11,12)/rA:29nCCCCCCCCNNCNCCCCCCOCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20FN3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.6859
Area:617.409
Solvation:-3.74927
Coulombic:-26.7192
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:405.489
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:7.58
LogP (Chemaxon):5.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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