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Chemical ID: 4338027
Chemical ID:
4338027
Name [?]:
1-(4-methoxyphenyl)-2-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COc1ccc(cc1)C(=O)CSc2nnc(n2c3ccccc3)c4ccncc4
InChi [?]:
InChI=1/C22H18N4O2S/c1-28-19-9-7-16(8-10-19)20(27)15-29-22-25-24-21(17-11-13-23-14-12-17)26(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,5,7,4,8,25,29,26,28,11,6,24,18,3,9,16,13,27,15,14,17,10,2,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCOCCCCCCCOCSCNNCNCCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9524 |
Area: | 624.732 |
Solvation: | -4.66585 |
Coulombic: | -33.1166 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.47 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.35 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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