Chemical ID: 6123950

c1ccc(cc1)c2c3ccccc3[nH]c(=O)c2Sc4[nH]cnn4
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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