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Chemical ID: 7969636
Chemical ID:
7969636
Name [?]:
ethyl 2-[(5-amino-4-benzyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILES [?]:
CCOC(=O)CSC1=NN=C(N1Cc2ccccc2)N
InChi [?]:
InChI=1/C13H16N4O2S/c1-2-19-11(18)9-20-13-16-15-12(14)17(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,13,6,14,4,11,8,20,10,9,12,5,3,7/E:(4,5)(6,7)/rA:20nCCOCOCSCNNCNCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s13;s14;d15;s16;d17;d14s18;s11;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7043,-.4851,1.1784;.8469,-1.8041,1.3823;.3908,-2.5911,.5871;1.5758,-2.3033,2.6032;1.6004,-4.1171,2.5933;2.4864,-4.4193,4.086;2.9483,-3.507,4.9062;3.5871,-4.1624,5.967;3.4945,-5.453,5.7604;2.8076,-5.6462,4.5954;2.4804,-6.9411,3.9934;1.147,-7.4139,4.5125;1.0852,-8.1854,5.6578;-.1379,-8.619,6.134;-1.2994,-8.2808,5.465;-1.2377,-7.5085,4.3202;-.0149,-7.0713,3.8464;4.0015,-6.4499,6.584;
Chemical Details
Atom Count
Formula: | C13H16N4O2S |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61671 |
Area: | 494.113 |
Solvation: | -2.7361 |
Coulombic: | -48.8217 |
Bond Count [?]
All: | 37 |
Single: | 31 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.35 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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