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Chemical ID: 7247886
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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