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Chemical ID: 3844553
Chemical ID:
3844553
Name [?]:
isopropyl 2-[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
Cc1cccc(c1)c2nnc(n2C)SCC(=O)OC(C)C
InChi [?]:
InChI=1/C15H19N3O2S/c1-10(2)20-13(19)9-21-15-17-16-14(18(15)4)12-7-5-6-11(3)8-12/h5-8,10H,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:20,21,1,13,4,3,5,7,15,19,2,6,16,8,11,9,10,12,17,18,14/E:(1,2)/rA:21nCCCCCCCCNNCNCSCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7351 |
Area: | 524.901 |
Solvation: | -2.38745 |
Coulombic: | -32.0214 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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