Chemical ID: 6464363

COc1ccc(cc1)c2[nH]c(nn2)SC3CCc4ccccc4NC3=O
Chemical ID:
6464363
Name [?]:
4-[[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-6-azabicyclo[5.4.0]undeca-8,10,12-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2[nH]c(nn2)SC3CCc4ccccc4NC3=O
InChi [?]:
InChI=1/C19H18N4O2S/c1-25-14-9-6-13(7-10-14)17-21-19(23-22-17)26-16-11-8-12-4-2-3-5-15(12)20-18(16)24/h2-7,9-10,16H,8,11H2,1H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,5,7,17,4,8,16,18,6,3,23,15,9,25,11,24,10,13,12,26,2,14/E:(6,7)(9,10)/rA:26cCOCCCCCCCNCNNSCCCCCCCCCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s11;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s15s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18N4O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:9.83343
Area:558.95
Solvation:-4.14033
Coulombic:-45.3532
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:366.438
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.22
LogP (Chemaxon):3.37

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