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Chemical ID: 7969939
Chemical ID:
7969939
Name [?]:
5-[2-(3-methylphenoxy)ethylsulfanyl]-4H-1,2,4-triazol-3-amine
SMILES [?]:
Cc1cccc(c1)OCCSc2[nH]c(nn2)N
InChi [?]:
InChI=1/C11H14N4OS/c1-8-3-2-4-9(7-8)16-5-6-17-11-13-10(12)14-15-11/h2-4,7H,5-6H2,1H3,(H3,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,9,10,7,2,6,14,12,17,13,15,16,8,11/rA:17nCCCCCCCOCCSCNCNNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;d14;d12s15;s14;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6883,-1.1997;.0244,-2.0706,-1.2107;.0391,-2.7719,-.0203;.0355,-2.0879,1.1864;.0229,-.7004,1.1947;.05,-2.7755,2.3585;.0669,-4.1643,2.0225;.0838,-4.999,3.3047;.1053,-6.762,2.8782;.122,-7.4673,4.4928;.1466,-8.8019,4.7865;.153,-8.9349,6.1461;.1332,-7.7345,6.6709;.1188,-6.8041,5.6235;.1763,-10.1327,6.8489;
Chemical Details
Atom Count
Formula: | C11H14N4OS |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.78661 |
Area: | 452.31 |
Solvation: | -2.52114 |
Coulombic: | -42.1404 |
Bond Count [?]
All: | 32 |
Single: | 27 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 250.321 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 3.58 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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