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Chemical ID: 7338557
Chemical ID:
7338557
Name [?]:
3-(1-phenylethylsulfanyl)-4,5-bis(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)C)SC(C)c4ccccc4
InChi [?]:
InChI=1/C24H23N3S/c1-17-9-13-21(14-10-17)23-25-26-24(27(23)22-15-11-18(2)12-16-22)28-19(3)20-7-5-4-6-8-20/h4-16,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,22,26,25,27,24,28,3,7,15,17,4,6,14,18,2,16,21,23,5,13,8,11,9,10,12,20/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28cCCCCCCCCNNCNCCCCCCCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3S |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7713 |
Area: | 609.544 |
Solvation: | -1.46731 |
Coulombic: | -17.906 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.526 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.24 |
LogP (Chemaxon): | 6.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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