Chemical ID: 5297093

Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC)C
Chemical ID:
5297093
Name [?]:
4-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC)C
InChi [?]:
InChI=1/C24H22ClN3OS/c1-16-7-8-17(2)19(13-16)15-30-24-27-26-23(18-5-4-6-22(14-18)29-3)28(24)21-11-9-20(25)10-12-21/h4-14H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,29,24,23,25,3,4,17,19,16,20,7,27,8,2,5,22,6,18,15,26,13,10,21,12,11,14,28,9/E:(9,10)(11,12)/rA:30nCCCCCCCCSCNNCNCCCCCCClCCCCCCOCC/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;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22ClN3OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.611
Area:660.145
Solvation:-2.89258
Coulombic:-23.4486
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:435.97
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:8.48
LogP (Chemaxon):6.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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