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Chemical ID: 3855290
Chemical ID:
3855290
Name [?]:
2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
COCCCn1c(nnc1SCC(=O)N)c2ccncc2
InChi [?]:
InChI=1/C13H17N5O2S/c1-20-8-2-7-18-12(10-3-5-15-6-4-10)16-17-13(18)21-9-11(14)19/h3-6H,2,7-9H2,1H3,(H2,14,19)
InChi Info:
AuxInfo=1/1/N:1,4,17,21,18,20,5,3,12,16,13,7,10,15,19,8,9,6,14,2,11/E:(3,4)(5,6)/rA:21nCOCCCNCNNCSCCONCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s7;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N5O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90186 |
Area: | 518.109 |
Solvation: | -5.05086 |
Coulombic: | -47.8465 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 307.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.36 |
LogP (Chemaxon): | -0.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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