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Chemical ID: 3849328
Chemical ID:
3849328
Name [?]:
2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2nnc(n2CCCOC)C
InChi [?]:
InChI=1/C16H22N4O2S/c1-12-6-4-7-14(10-12)17-15(21)11-23-16-19-18-13(2)20(16)8-5-9-22-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,23,22,4,19,3,5,18,20,7,11,2,16,6,9,13,8,15,14,17,10,21,12/rA:23nCCCCCCCNCOCSCNNCNCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79672 |
Area: | 575.946 |
Solvation: | -4.60193 |
Coulombic: | -38.5837 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 334.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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