Chemical ID: 7314147

COC(=O)c1ccc(o1)CSc2nnc(n2c3ccccc3)c4cccs4
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

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Descriptor Annotations

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