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Chemical ID: 7386122
Chemical ID:
7386122
Name [?]:
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)-ethanone
SMILES [?]:
COc1ccccc1C(=O)CSc2nnc(n2c3ccccc3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C23H18ClN3O2S/c1-29-21-13-6-5-12-19(21)20(28)15-30-23-26-25-22(16-8-7-9-17(24)14-16)27(23)18-10-3-2-4-11-18/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,6,5,26,25,27,19,23,7,4,29,11,24,28,18,8,9,3,16,13,30,15,14,17,10,2,12/E:(3,4)(10,11)/rA:30nCOCCCCCCCOCSCNNCNCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O2S |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2191 |
Area: | 644.362 |
Solvation: | -4.88996 |
Coulombic: | -29.4363 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.927 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.22 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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