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Chemical ID: 6123859
Chemical ID:
6123859
Name [?]:
2-[5-[2-(2-pyridyl)vinyl]-2H-1,2,4-triazol-3-yl]phenol
SMILES [?]:
c1ccc(c(c1)c2[nH]nc(n2)C=Cc3ccccn3)O
InChi [?]:
InChI=1/C15H12N4O/c20-13-7-2-1-6-12(13)15-17-14(18-19-15)9-8-11-5-3-4-10-16-11/h1-10,20H,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,6,3,13,12,18,14,5,4,10,7,19,11,9,8,20/rA:20nCCCCCCCNNCNCCCCCCCNO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;d7s10;s10;w12;s13;s14;d15;s16;d17;d14s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N4O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24869 |
Area: | 440.194 |
Solvation: | -3.75616 |
Coulombic: | -37.0883 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.282 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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