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Chemical ID: 7969940
Chemical ID:
7969940
Name [?]:
5-[3-(3-methylphenoxy)propylsulfanyl]-4H-1,2,4-triazol-3-amine
SMILES [?]:
Cc1cccc(c1)OCCCSc2[nH]c(nn2)N
InChi [?]:
InChI=1/C12H16N4OS/c1-9-4-2-5-10(8-9)17-6-3-7-18-12-14-11(13)15-16-12/h2,4-5,8H,3,6-7H2,1H3,(H3,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,4,10,3,5,9,11,7,2,6,15,13,18,14,16,17,8,12/rA:18nCCCCCCCOCCCSCNCNNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;d15;d13s16;s15;/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;.102,-6.486,2.9449;.122,-7.4757,4.465;.1404,-9.0967,3.7746;.1537,-10.2691,4.4769;.1649,-11.2988,3.5793;.1589,-10.7857,2.3737;.1381,-9.3902,2.497;.1801,-12.6525,3.8901;
Chemical Details
Atom Count
Formula: | C12H16N4OS |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24767 |
Area: | 478.716 |
Solvation: | -2.72024 |
Coulombic: | -42.0782 |
Bond Count [?]
All: | 35 |
Single: | 30 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.348 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 3.93 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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