Chemical ID: 6424575

c1ccc2cc(ccc2c1)n3c(n[nH]c3=S)c4ccncc4
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

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Descriptor Annotations

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