Chemical ID: 3893132

Cc1cccc(c1C)n2c(nnc2SCC(=O)O)c3cccnc3
Chemical ID:
3893132
Name [?]:
2-[[4-(2,3-dimethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES [?]:
Cc1cccc(c1C)n2c(nnc2SCC(=O)O)c3cccnc3
InChi [?]:
InChI=1/C17H16N4O2S/c1-11-5-3-7-14(12(11)2)21-16(13-6-4-8-18-9-13)19-20-17(21)24-10-15(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,4,21,3,20,5,22,24,15,2,7,19,6,16,10,13,23,11,12,9,17,18,14/E:(22,23)/rA:24nCCCCCCCCNCNNCSCCOOCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s10;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N4O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.1976
Area:528.229
Solvation:-3.00808
Coulombic:-43.4469
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:340.401
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.15
LogP (Chemaxon):2.14

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