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Chemical ID: 3854345
Chemical ID:
3854345
Name [?]:
methyl 2-[[4-ethyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CCn1c(nnc1SCC(=O)OC)COc2cccc3c2cccc3
InChi [?]:
InChI=1/C18H19N3O3S/c1-3-21-16(19-20-18(21)25-12-17(22)23-2)11-24-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,3,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,24,23,18,25,19,22,17,14,9,20,21,16,4,10,7,5,6,3,11,12,15,8/rA:25nCCNCNNCSCCOOCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s4;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3936 |
Area: | 578.3 |
Solvation: | -4.06395 |
Coulombic: | -39.5568 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 357.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.87 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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