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Chemical ID: 6860901
Chemical ID:
6860901
Name [?]:
5-(3-phenoxypropylsulfanyl)-4H-1,2,4-triazol-3-amine
SMILES [?]:
c1ccc(cc1)OCCCSc2[nH]c(nn2)N
InChi [?]:
InChI=1/C11H14N4OS/c12-10-13-11(15-14-10)17-8-4-7-16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,9,3,5,8,10,4,14,12,17,13,15,16,7,11/E:(2,3)(5,6)/rA:17nCCCCCCOCCCSCNCNNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;d14;d12s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14N4OS |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.79054 |
Area: | 460.55 |
Solvation: | -2.72321 |
Coulombic: | -42.2824 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 250.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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