Chemical ID: 7974478

Cc1c(c(n(n1)c2ccccc2)Sc3nc4ccccc4o3)CN
Chemical ID:
7974478
Name [?]:
(5-benzooxazol-2-ylsulfanyl-3-methyl-1-phenyl-pyrazol-4-yl)methanamine
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)Sc3nc4ccccc4o3)CN
InChi [?]:
InChI=1/C18H16N4OS/c1-12-14(11-19)17(22(21-12)13-7-3-2-4-8-13)24-18-20-15-9-5-6-10-16(15)23-18/h2-10H,11,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,18,19,8,12,17,20,23,2,7,3,16,21,4,14,24,15,6,5,22,13/E:(3,4)(7,8)/rA:24nCCCCNNCCCCCCSCNCCCCCCOCN/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s3;s23;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0079,-.8141,-1.1366;.0274,-2.1126,-.7258;.0335,-2.1093,.6359;.023,-.7743,1.06;.052,-3.2392,1.4646;-.6194,-4.393,1.0827;-.5995,-5.505,1.9016;.0882,-5.47,3.1008;.7574,-4.3222,3.4841;.7463,-3.209,2.6666;.0415,-3.5352,-1.7653;1.7742,-3.8482,-1.8321;2.689,-3.1389,-1.2205;3.9106,-3.6706,-1.4971;5.2138,-3.3356,-1.1258;6.2705,-4.0914,-1.5842;6.0466,-5.1813,-2.4113;4.7629,-5.5232,-2.7865;3.6887,-4.7744,-2.3343;2.3502,-4.8543,-2.5144;-.0058,-.3359,-2.5656;1.3745,-.1616,-3.0369;

Chemical Details

Atom Count
Formula:C18H16N4OS
All Atoms:40
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.3115
Area:520.05
Solvation:-2.68976
Coulombic:-34.1525
Bond Count [?]
All:43
Single:34
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:336.412
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:2.75
LogP (Chemaxon):4.33

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Experimental Annotations

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Descriptor Annotations

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