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Chemical ID: 6424575
Chemical ID:
6424575
Name [?]:
4-(2-naphthyl)-5-(4-pyridyl)-2H-1,2,4-triazole-3-thione
SMILES [?]:
c1ccc2cc(ccc2c1)n3c(n[nH]c3=S)c4ccncc4
InChi [?]:
InChI=1/C17H12N4S/c22-17-20-19-16(13-7-9-18-10-8-13)21(17)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,10,3,8,7,18,22,19,21,5,9,17,4,6,12,15,20,13,14,11,16/E:(7,8)(9,10)/rA:22nCCCCCCCCCCNCNNCSCCCNCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;d12;s13;s11s14;d15;s12;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84781 |
Area: | 476.747 |
Solvation: | -2.07087 |
Coulombic: | -24.842 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.76 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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