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Chemical ID: 4497732
Chemical ID:
4497732
Name [?]:
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)Br)c3ccccc3OC
InChi [?]:
InChI=1/C17H16BrN3OS/c1-21-16(14-5-3-4-6-15(14)22-2)19-20-17(21)23-11-12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,18,19,17,20,10,14,11,13,8,9,12,16,21,3,6,15,4,5,2,22,7/E:(7,8)(9,10)/rA:23nCNCNNCSCCCCCCCBrCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;s16;d17;s18;d19;d16s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5208 |
Area: | 549.335 |
Solvation: | -3.21253 |
Coulombic: | -22.1875 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.299 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.22 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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