Chemical ID: 4497732

Cn1c(nnc1SCc2ccc(cc2)Br)c3ccccc3OC
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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Descriptor Annotations

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