Chemical ID: 5355956

Cn1c(nnc1SCC(=O)Nc2ccccc2C(=O)OC)c3ccc(cc3)Br
Chemical ID:
5355956
Name [?]:
methyl 2-[2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccccc2C(=O)OC)c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H17BrN4O3S/c1-24-17(12-7-9-13(20)10-8-12)22-23-19(24)28-11-16(25)21-15-6-4-3-5-14(15)18(26)27-2/h3-10H,11H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,21,15,14,16,13,23,27,24,26,8,22,25,17,12,9,3,18,6,28,11,4,5,2,10,19,20,7/E:(7,8)(9,10)/rA:28nCNCNNCSCCONCCCCCCCOOCCCCCCCBr/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s20;s3;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrN4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.428
Area:633.884
Solvation:-3.41914
Coulombic:-53.6739
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:461.333
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.69
LogP (Chemaxon):4.29

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Descriptor Annotations

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