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Chemical ID: 7261933
Chemical ID:
7261933
Name [?]:
3-(4-bromophenyl)-4-cyclohexyl-5-methylsulfanyl-1,2,4-triazole
SMILES [?]:
CSc1nnc(n1C2CCCCC2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C15H18BrN3S/c1-20-15-18-17-14(11-7-9-12(16)10-8-11)19(15)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,9,13,15,19,16,18,14,17,8,6,3,20,5,4,7,2/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCSCNNCNCCCCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;s9;s10;s11;s8s12;s6;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18BrN3S |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9879 |
Area: | 482.074 |
Solvation: | -1.06394 |
Coulombic: | -15.3951 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.68 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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