Chemical ID: 5298490

Cc1cccc(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC
Chemical ID:
5298490
Name [?]:
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-(m-tolylmethylsulfanyl)-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H20ClN3OS/c1-16-5-3-6-17(13-16)15-29-23-26-25-22(18-7-4-8-21(14-18)28-2)27(23)20-11-9-19(24)10-12-20/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,4,24,3,5,23,25,17,19,16,20,7,27,8,2,6,22,18,15,26,13,10,21,12,11,14,28,9/E:(9,10)(11,12)/rA:29nCCCCCCCCSCNNCNCCCCCCClCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20ClN3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.2178
Area:644.07
Solvation:-2.8839
Coulombic:-23.6761
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:421.943
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:8.04
LogP (Chemaxon):6.35

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Descriptor Annotations

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