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Chemical ID: 5799117
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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