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Chemical ID: 4413307
Chemical ID:
4413307
Name [?]:
2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)Br)c3ccccc3O
InChi [?]:
InChI=1/C16H14BrN3OS/c1-20-15(13-4-2-3-5-14(13)21)18-19-16(20)22-10-11-6-8-12(17)9-7-11/h2-9,21H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,10,14,11,13,8,9,12,16,21,3,6,15,4,5,2,22,7/E:(6,7)(8,9)/rA:22nCNCNNCSCCCCCCCBrCCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrN3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7322 |
Area: | 528.012 |
Solvation: | -2.46809 |
Coulombic: | -31.2728 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.272 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.89 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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