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Chemical ID: 5700827
Chemical ID:
5700827
Name [?]:
5-ethyl-5-(2-methylbutyl)-2-phenyl-1H-1,2,4-triazole-3-thiol
SMILES [?]:
CCC(C)CC1(NN(C(=N1)S)c2ccccc2)CC
InChi [?]:
InChI=1/C15H23N3S/c1-4-12(3)11-15(5-2)16-14(19)18(17-15)13-9-7-6-8-10-13/h6-10,12,17H,4-5,11H2,1-3H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,19,4,2,18,15,14,16,13,17,5,3,12,9,6,10,7,8,11/E:(7,8)(9,10)/rA:19cCCCCCCNNCNSCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;s8;s6d9;s9;s8;s12;d13;s14;d15;d12s16;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H23N3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2024 |
Area: | 462.049 |
Solvation: | -1.3488 |
Coulombic: | -20.6998 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.94 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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