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Chemical ID: 7146277
Chemical ID:
7146277
Name [?]:
4-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)C(=O)O)c3ccc(cc3)N
InChi [?]:
InChI=1/C17H16N4O2S/c1-21-15(12-6-8-14(18)9-7-12)19-20-17(21)24-10-11-2-4-13(5-3-11)16(22)23/h2-9H,10,18H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,19,23,20,22,8,9,18,12,21,3,15,6,24,4,5,2,16,17,7/E:(2,3)(4,5)(6,7)(8,9)(22,23)/rA:24nCNCNNCSCCCCCCCCOOCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O2S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1281 |
Area: | 554.236 |
Solvation: | -2.7278 |
Coulombic: | -58.347 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.401 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.3 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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