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Chemical ID: 5677041
Chemical ID:
5677041
Name [?]:
3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)N(=O)=O)c3cccc(c3)N
InChi [?]:
InChI=1/C16H15N5O2S/c1-20-15(12-3-2-4-13(17)9-12)18-19-16(20)24-10-11-5-7-14(8-6-11)21(22)23/h2-9H,10,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,10,14,11,13,23,8,9,18,22,12,3,6,24,4,5,2,15,16,17,7/E:(5,6)(7,8)(22,23)/CRV:21.5/rA:24nCNCNNCSCCCCCCCNOOCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;d15;s3;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N5O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.46933 |
Area: | 551.495 |
Solvation: | -7.31804 |
Coulombic: | -42.4951 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.58 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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