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Chemical ID: 5755640
Chemical ID:
5755640
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methyleneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
SMILES [?]:
COc1ccccc1C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCC4
InChi [?]:
InChI=1/C18H21N9O3/c1-29-14-7-3-2-6-12(14)10-20-22-18(28)15-13(11-26-8-4-5-9-26)27(25-21-15)17-16(19)23-30-24-17/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,19,23)(H,22,28)
InChi Info:
AuxInfo=1/1/N:1,6,5,28,29,7,4,27,30,9,25,8,15,3,14,20,19,12,24,10,18,11,21,23,17,26,16,13,2,22/E:(4,5)(8,9)/rA:30nCOCCCCCCCNNCOCCNNNCCNONNCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;d14;s15;s16;s14d17;s16;s19;d20;s21;d19s22;s20;s15;s25;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N9O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6421 |
Area: | 610.813 |
Solvation: | -4.62824 |
Coulombic: | -58.3653 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.418 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.55 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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