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Chemical ID: 7164680
Chemical ID:
7164680
Name [?]:
1-(4,5-dibromo-2-thienyl)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-methanimine
SMILES [?]:
CSc1nnc(n1N=Cc2cc(c(s2)Br)Br)C(F)F
InChi [?]:
InChI=1/C9H6Br2F2N4S2/c1-18-9-16-15-8(7(12)13)17(9)14-3-4-2-5(10)6(11)19-4/h2-3,7H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,9,10,12,13,17,6,3,16,15,18,19,8,5,4,7,2,14/E:(12,13)/rA:19nCSCNNCNNCCCCCSBrBrCFF/rB:s1;s2;d3;s4;d5;s3s6;s7;w8;s9;d10;s11;d12;s10s13;s13;s12;s6;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6Br2F2N4S2 |
All Atoms: | 25 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12008 |
Area: | 493.199 |
Solvation: | -3.2099 |
Coulombic: | -21.499 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.108 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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