Chemical ID: 6147974

CCC(C)OC(=O)CSc1nnc(n1N)c2ccncc2
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

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