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Chemical ID: 6147974
Chemical ID:
6147974
Name [?]:
sec-butyl 2-[[4-amino-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CCC(C)OC(=O)CSc1nnc(n1N)c2ccncc2
InChi [?]:
InChI=1/C13H17N5O2S/c1-3-9(2)20-11(19)8-21-13-17-16-12(18(13)14)10-4-6-15-7-5-10/h4-7,9H,3,8,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,17,21,18,20,8,3,16,6,13,10,15,19,12,11,14,7,5,9/E:(4,5)(6,7)/rA:21cCCCCOCOCSCNNCNNCCCNCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N5O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.99589 |
Area: | 520.56 |
Solvation: | -3.01812 |
Coulombic: | -45.7369 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 307.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.54 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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