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Chemical ID: 3855291
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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