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Chemical ID: 6896258
Chemical ID:
6896258
Name [?]:
2-propoxyethyl 2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
CCCOCCOC(=O)CSc1[nH]c(nn1)N
InChi [?]:
InChI=1/C9H16N4O3S/c1-2-3-15-4-5-16-7(14)6-17-9-11-8(10)12-13-9/h2-6H2,1H3,(H3,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,5,6,10,8,14,12,17,13,15,16,9,4,7,11/rA:17nCCCOCCOCOCSCNCNNN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;d12s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H16N4O3S |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90562 |
Area: | 484.671 |
Solvation: | -4.21114 |
Coulombic: | -58.7494 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 260.315 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.51 |
LogP (Chemaxon): | 0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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