Chemical ID: 4847776

Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)C(C)(C)C)C
Chemical ID:
4847776
Name [?]:
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)C(C)(C)C)C
InChi [?]:
InChI=1/C28H31N3OS/c1-19-7-8-20(2)22(17-19)18-33-27-30-29-26(21-9-11-23(12-10-21)28(3,4)5)31(27)24-13-15-25(32-6)16-14-24/h7-17H,18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,33,30,31,32,22,3,4,24,28,25,27,16,20,17,19,7,8,2,5,23,6,26,15,18,13,10,29,12,11,14,21,9/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCSCNNCNCCCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31N3OS
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:14.8961
Area:711.355
Solvation:-2.88781
Coulombic:-24.1109
Bond Count [?]
All:36
Single:25
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:457.631
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:9.67
LogP (Chemaxon):7.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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