Chemical ID: 7969939

Cc1cccc(c1)OCCSc2[nH]c(nn2)N
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

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Descriptor Annotations

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