Chemical ID: 7967094

Cc1c(cnn1c2ccccc2F)c3nnc(o3)S
Chemical ID:
7967094
Name [?]:
5-[1-(2-fluorophenyl)-5-methyl-pyrazol-4-yl]-1,3,4-oxadiazole-2-thiol
SMILES [?]:
Cc1c(cnn1c2ccccc2F)c3nnc(o3)S
InChi [?]:
InChI=1/C12H9FN4OS/c1-7-8(11-15-16-12(19)18-11)6-14-17(7)10-5-3-2-4-9(10)13/h2-6H,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,4,2,3,12,7,14,17,13,5,15,16,6,18,19/rA:19nCCCCNNCCCCCCFCNNCOS/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;s3;d14;s15;d16;s14s17;s17;/rC:-.359,1.4751,.0493;-.1453,-.0164,.019;-.1771,-.8149,-1.0905;.0726,-2.1378,-.6678;.2439,-2.1249,.6275;.1182,-.8067,1.0819;.236,-.3816,2.4128;1.025,.717,2.7249;1.1393,1.1336,4.0369;.4693,.4579,5.0404;-.3178,-.6369,4.7347;-.4418,-1.0559,3.4222;-1.2109,-2.1256,3.1232;-.428,-.3732,-2.479;-.6551,.8557,-2.8732;-.8295,.8709,-4.1477;-.7207,-.3483,-4.6183;-.4596,-1.1615,-3.5759;-.8805,-.8334,-6.3046;

Chemical Details

Atom Count
Formula:C10H15NO
All Atoms:28
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.73768
Area:440.389
Solvation:-3.27205
Coulombic:-24.1049
Bond Count [?]
All:30
Single:23
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:276.291
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.74
LogP (Chemaxon):2.01

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Experimental Annotations

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Descriptor Annotations

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