Chemical ID: 4413307

Cn1c(nnc1SCc2ccc(cc2)Br)c3ccccc3O
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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