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Chemical ID: 5355956
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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