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Chemical ID: 4500762
Chemical ID:
4500762
Name [?]:
2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES [?]:
CCOc1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)O
InChi [?]:
InChI=1/C19H19N3O3S/c1-2-25-16-10-8-15(9-11-16)18-20-21-19(26-13-17(23)24)22(18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,17,21,6,8,5,9,15,23,16,7,4,24,10,13,11,12,14,25,26,3,22/E:(4,5)(6,7)(8,9)(10,11)(23,24)/rA:26nCCOCCCCCCCNNCNCCCCCCCSCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s14;s15;s16;d17;s18;d19;d16s20;s13;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3364 |
Area: | 580.165 |
Solvation: | -4.16776 |
Coulombic: | -47.6661 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.22 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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