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Chemical ID: 4936865
Chemical ID:
4936865
Name [?]:
5-(p-tolylmethyl)-2,4-dihydro-1,2,4-triazole-3-thione
SMILES [?]:
Cc1ccc(cc1)Cc2[nH]c(=S)[nH]n2
InChi [?]:
InChI=1/C10H11N3S/c1-7-2-4-8(5-3-7)6-9-11-10(14)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,8,2,5,9,11,10,14,13,12/E:(2,3)(4,5)/rA:14nCCCCCCCCCNCSNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11N3S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02124 |
Area: | 385.771 |
Solvation: | -1.62305 |
Coulombic: | -23.0074 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 205.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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