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Chemical ID: 5441132
Chemical ID:
5441132
Name [?]:
3-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2c(cccc2Cl)F)c3cccc(c3)OC
InChi [?]:
InChI=1/C18H17ClFN3OS/c1-3-23-17(12-6-4-7-13(10-12)24-2)21-22-18(23)25-11-14-15(19)8-5-9-16(14)20/h4-10H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,20,13,19,21,14,12,23,9,18,22,10,15,11,4,7,16,17,5,6,3,24,8/rA:25nCCNCNNCSCCCCCCCClFCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s11;s4;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClFN3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5654 |
Area: | 569.639 |
Solvation: | -3.67553 |
Coulombic: | -25.6289 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.864 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.62 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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