Chemical ID: 5799117

c1cc(cc(c1)Cl)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCCC4
Chemical ID:
5799117
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-chlorophenyl)methyleneamino]-5-(1-piperidylmethyl)triazole-4-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCCC4
InChi [?]:
InChI=1/C18H20ClN9O2/c19-13-6-4-5-12(9-13)10-21-23-18(29)15-14(11-27-7-2-1-3-8-27)28(26-22-15)17-16(20)24-30-25-17/h4-6,9-10H,1-3,7-8,11H2,(H2,20,24)(H,23,29)
InChi Info:
AuxInfo=1/1/N:28,27,29,1,2,6,26,30,4,8,24,3,5,14,13,19,18,11,7,23,9,17,10,20,22,16,25,15,12,21/E:(2,3)(7,8)/rA:30nCCCCCCClCNNCOCCNNNCCNONNCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;s10;d11;s11;d13;s14;s15;s13d16;s15;s18;d19;s20;d18s21;s19;s14;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20ClN9O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.522
Area:632.111
Solvation:-3.28075
Coulombic:-52.2258
Bond Count [?]
All:33
Single:24
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:429.864
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.62
LogP (Chemaxon):2.29

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