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Chemical ID: 3893132
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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