Chemical ID: 7146277

Cn1c(nnc1SCc2ccc(cc2)C(=O)O)c3ccc(cc3)N
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

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