Chemical ID: 7247886

Cn1c(nnc1SC2CCOC2=O)c3cccc(c3)OC
Chemical ID:
7247886
Name [?]:
3-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]tetrahydrofuran-2-one
SMILES [?]:
Cn1c(nnc1SC2CCOC2=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C14H15N3O3S/c1-17-12(9-4-3-5-10(8-9)19-2)15-16-14(17)21-11-6-7-20-13(11)18/h3-5,8,11H,6-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,16,15,17,9,10,19,14,18,8,3,12,6,4,5,2,13,20,11,7/rA:21cCNCNNCSCCCOCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;s8s11;d12;s3;s14;d15;s16;d17;d14s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15N3O3S
All Atoms:36
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:6.60038
Area:478.453
Solvation:-5.36096
Coulombic:-36.282
Bond Count [?]
All:23
Single:17
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:305.353
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.43
LogP (Chemaxon):1.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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