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Chemical ID: 5840936
Chemical ID:
5840936
Name [?]:
4-allyl-5-cyclopropyl-2H-1,2,4-triazole-3-thione
SMILES [?]:
C=CCn1c(n[nH]c1=S)C2CC2
InChi [?]:
InChI=1/C8H11N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h2,6H,1,3-5H2,(H,10,12)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,3,10,5,8,6,7,4,9/E:(3,4)/rA:12nCCCNCNNCSCCC/rB:d1;s2;s3;s4;d5;s6;s4s7;d8;s5;s10;s10s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N3S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61022 |
Area: | 352.743 |
Solvation: | -1.20836 |
Coulombic: | -19.4392 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 181.259 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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