Chemical ID: 5786291

CC(C)OC(=O)c1c(n(nn1)c2c(non2)N)CN3CCc4c3cccc4
Chemical ID:
5786291
Name [?]:
isopropyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(indolin-1-ylmethyl)triazole-4-carboxylate
SMILES [?]:
CC(C)OC(=O)c1c(n(nn1)c2c(non2)N)CN3CCc4c3cccc4
InChi [?]:
InChI=1/C17H19N7O3/c1-10(2)26-17(25)14-13(24(22-19-14)16-15(18)20-27-21-16)9-23-8-7-11-5-3-4-6-12(11)23/h3-6,10H,7-9H2,1-2H3,(H2,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,24,21,20,18,2,22,23,8,7,13,12,5,17,11,14,16,10,19,9,6,4,15/E:(1,2)/rA:27cCCCOCOCCNNNCCNONNCNCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s20;s21;s19s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H19N7O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.6547
Area:540.582
Solvation:-2.85986
Coulombic:-53.4175
Bond Count [?]
All:30
Single:22
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:369.378
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.99
LogP (Chemaxon):2.3

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Descriptor Annotations

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