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Chemical ID: 6123950
Chemical ID:
6123950
Name [?]:
4-phenyl-3-(4H-1,2,4-triazol-3-ylsulfanyl)-1H-quinolin-2-one
SMILES [?]:
c1ccc(cc1)c2c3ccccc3[nH]c(=O)c2Sc4[nH]cnn4
InChi [?]:
InChI=1/C17H12N4OS/c22-16-15(23-17-18-10-19-21-17)14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16/h1-10H,(H,20,22)(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,11,3,5,9,12,21,4,8,13,7,17,15,19,20,22,14,23,16,18/E:(2,3)(6,7)/rA:23nCCCCCCCCCCCCCNCOCSCNCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;d7s15;s17;s18;s19;s20;d21;d19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4033 |
Area: | 486.944 |
Solvation: | -2.77031 |
Coulombic: | -38.9916 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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