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Chemical ID: 7163134
Chemical ID:
7163134
Name [?]:
diethyl 1-[(3-fluorophenyl)carbamoylmethyl]triazole-4,5-dicarboxylate
SMILES [?]:
CCOC(=O)c1c(n(nn1)CC(=O)Nc2cccc(c2)F)C(=O)OCC
InChi [?]:
InChI=1/C16H17FN4O5/c1-3-25-15(23)13-14(16(24)26-4-2)21(20-19-13)9-12(22)18-11-7-5-6-10(17)8-11/h5-8H,3-4,9H2,1-2H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,26,2,25,17,18,16,20,11,19,15,12,6,7,4,22,21,14,10,9,8,13,5,23,3,24/rA:26nCCOCOCCNNNCCONCCCCCCFCOOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s8;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s7;d22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17FN4O5 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.67654 |
Area: | 561.732 |
Solvation: | -5.36675 |
Coulombic: | -66.9438 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 364.329 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.54 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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