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Chemical ID: 4512906
Chemical ID:
4512906
Name [?]:
5-phenyl-1-(1-phenylpyrazol-3-yl)-tetrazole
SMILES [?]:
c1ccc(cc1)c2nnnn2c3ccn(n3)c4ccccc4
InChi [?]:
InChI=1/C16H12N6/c1-3-7-13(8-4-1)16-17-19-20-22(16)15-11-12-21(18-15)14-9-5-2-6-10-14/h1-12H
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,13,14,4,17,12,7,8,16,9,10,15,11/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCNNNNCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d12s15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80936 |
Area: | 464.44 |
Solvation: | -1.80164 |
Coulombic: | -13.9931 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 288.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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