Chemical ID: 7163134

CCOC(=O)c1c(n(nn1)CC(=O)Nc2cccc(c2)F)C(=O)OCC
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

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