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Chemical ID: 3847216
Chemical ID:
3847216
Name [?]:
3-butylsulfanyl-4-methyl-5-(p-tolyl)-1,2,4-triazole
SMILES [?]:
CCCCSc1nnc(n1C)c2ccc(cc2)C
InChi [?]:
InChI=1/C14H19N3S/c1-4-5-10-18-14-16-15-13(17(14)3)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,11,2,3,14,16,13,17,4,15,12,9,6,8,7,10,5/E:(6,7)(8,9)/rA:18nCCCCSCNNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19N3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7743 |
Area: | 478.477 |
Solvation: | -1.1876 |
Coulombic: | -15.2596 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.78 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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