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Chemical ID: 7518525
Chemical ID:
7518525
Name [?]:
N-(4-bromophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)c3ccccc3OC
InChi [?]:
InChI=1/C18H17BrN4O2S/c1-23-17(14-5-3-4-6-15(14)25-2)21-22-18(23)26-11-16(24)20-13-9-7-12(19)8-10-13/h3-10H,11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,26,21,22,20,23,14,16,13,17,8,15,12,19,24,9,3,6,18,11,4,5,2,10,25,7/E:(7,8)(9,10)/rA:26nCNCNNCSCCONCCCCCCBrCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;d20;s21;d22;d19s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrN4O2S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.5618 |
Area: | 600.501 |
Solvation: | -4.45069 |
Coulombic: | -40.3282 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.24 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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