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Chemical ID: 5037126
Chemical ID:
5037126
Name [?]:
methyl 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCC(=O)OC
InChi [?]:
InChI=1/C19H19N3O4S/c1-24-15-10-9-13(11-16(15)25-2)18-20-21-19(27-12-17(23)26-3)22(18)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,27,19,18,20,17,21,5,4,7,23,6,16,3,8,24,11,14,12,13,15,25,2,9,26,22/E:(5,6)(7,8)/rA:27nCOCCCCCCOCCNNCNCCCCCCSCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95901 |
Area: | 597.835 |
Solvation: | -5.98686 |
Coulombic: | -45.3375 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 385.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.62 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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