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Chemical ID: 5073619
Chemical ID:
5073619
Name [?]:
N-triazol-1-ylbenzamide
SMILES [?]:
c1ccc(cc1)C(=O)Nn2ccnn2
InChi [?]:
InChI=1/C9H8N4O/c14-9(8-4-2-1-3-5-8)11-13-7-6-10-12-13/h1-7H,(H,11,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,11,4,7,13,9,14,10,8/E:(2,3)(4,5)/rA:14nCCCCCCCONNCCNN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;s10d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N4O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48022 |
Area: | 356.011 |
Solvation: | -2.42007 |
Coulombic: | -20.2573 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 188.186 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.13 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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