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Chemical ID: 7314147
Chemical ID:
7314147
Name [?]:
methyl 5-[[4-phenyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILES [?]:
COC(=O)c1ccc(o1)CSc2nnc(n2c3ccccc3)c4cccs4
InChi [?]:
InChI=1/C19H15N3O3S2/c1-24-18(23)15-10-9-14(25-15)12-27-19-21-20-17(16-8-5-11-26-16)22(19)13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,25,18,22,24,7,6,26,10,17,8,5,23,15,3,12,14,13,16,4,2,9,27,11/E:(3,4)(6,7)/rA:27nCOCOCCCCOCSCNNCNCCCCCCCCCCS/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O3S2 |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7639 |
Area: | 607.258 |
Solvation: | -3.41753 |
Coulombic: | -42.7727 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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