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Chemical ID: 5674953
Chemical ID:
5674953
Name [?]:
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)N(=O)=O)c3ccc(cc3)N
InChi [?]:
InChI=1/C17H15N5O3S/c1-21-16(12-2-6-13(18)7-3-12)19-20-17(21)26-10-15(23)11-4-8-14(9-5-11)22(24)25/h2-9H,10,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,25,12,16,22,24,13,15,8,11,20,23,14,9,3,6,26,4,5,2,17,10,18,19,7/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:22.5/rA:26nCNCNNCSCCOCCCCCCNOOCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;d17;s3;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.71 |
Area: | 585.348 |
Solvation: | -8.92369 |
Coulombic: | -48.1413 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.399 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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