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Chemical ID: 4813723
Chemical ID:
4813723
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]-5-(morpholinomethyl)triazole-4-carboxamide
SMILES [?]:
CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCOCC3)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C18H19Cl2N9O3/c1-10(11-2-3-12(19)13(20)8-11)22-24-18(30)15-14(9-28-4-6-31-7-5-28)29(27-23-15)17-16(21)25-32-26-17/h2-3,8H,4-7,9H2,1H3,(H2,21,25)(H,24,30)
InChi Info:
AuxInfo=1/1/N:1,26,27,20,24,21,23,30,18,2,25,28,29,8,7,13,12,5,32,31,17,3,11,4,14,16,10,19,9,6,22,15/E:(4,5)(6,7)/rA:32nCCNNCOCCNNNCCNONNCNCCOCCCCCCCCClCl/rB:s1;w2;s3;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s20;s21;s22;s19s23;s2;s25;d26;s27;d28;d25s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19Cl2N9O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3449 |
Area: | 689.203 |
Solvation: | -4.88521 |
Coulombic: | -59.5491 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 480.308 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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