Chemical ID: 4813723

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCOCC3)c4ccc(c(c4)Cl)Cl
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

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Descriptor Annotations

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