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Chemical ID: 4902602
Chemical ID:
4902602
Name [?]:
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)c3cccc(c3)N
InChi [?]:
InChI=1/C19H21N5O3S/c1-24-18(12-5-4-6-13(20)9-12)22-23-19(24)28-11-17(25)21-15-10-14(26-2)7-8-16(15)27-3/h4-10H,11,20H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,21,19,24,23,25,15,16,27,13,8,22,26,14,12,17,9,3,6,28,11,4,5,2,10,20,18,7/rA:28nCNCNNCSCCONCCCCCCOCOCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s3;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9948 |
Area: | 625.061 |
Solvation: | -5.63172 |
Coulombic: | -63.028 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.468 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.54 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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