Chemical ID: 3855291

COCCCn1c(nnc1SCC#N)c2ccncc2
Chemical ID:
3855291
Name [?]:
2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILES [?]:
COCCCn1c(nnc1SCC#N)c2ccncc2
InChi [?]:
InChI=1/C13H15N5OS/c1-19-9-2-8-18-12(11-3-6-15-7-4-11)16-17-13(18)20-10-5-14/h3-4,6-7H,2,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,16,20,13,17,19,5,3,12,15,7,10,14,18,8,9,6,2,11/E:(3,4)(6,7)/rA:20nCOCCCNCNNCSCCNCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;t13;s7;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N5OS
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.25094
Area:505.707
Solvation:-4.39174
Coulombic:-26.0668
Bond Count [?]
All:21
Single:15
Double:5
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:289.357
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.2
LogP (Chemaxon):0.67

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Descriptor Annotations

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