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Chemical ID: 4236302
Chemical ID:
4236302
Name [?]:
4-allyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILES [?]:
CSc1nnc(n1CC=C)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N4O2S/c1-3-7-15-11(13-14-12(15)19-2)9-5-4-6-10(8-9)16(17)18/h3-6,8H,1,7H2,2H3
InChi Info:
AuxInfo=1/0/N:10,1,9,13,12,14,8,16,11,15,6,3,5,4,7,17,18,19,2/E:(17,18)/CRV:16.5/rA:19nCSCNNCNCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s6;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N4O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.6633 |
Area: | 449.401 |
Solvation: | -6.57173 |
Coulombic: | -26.4081 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.44 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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