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Chemical ID: 3841590
Chemical ID:
3841590
Name [?]:
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone
SMILES [?]:
Cc1ccc(cc1)C(=O)CSc2nnc(n2C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H16ClN3OS/c1-12-3-5-13(6-4-12)16(23)11-24-18-21-20-17(22(18)2)14-7-9-15(19)10-8-14/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,3,7,4,6,19,23,20,22,10,2,5,18,21,8,15,12,24,14,13,16,9,11/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCOCSCNNCNCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6952 |
Area: | 576.58 |
Solvation: | -2.71927 |
Coulombic: | -22.803 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.858 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.18 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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