Chemical ID: 3855290

COCCCn1c(nnc1SCC(=O)N)c2ccncc2
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

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