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Chemical ID: 3849760
Chemical ID:
3849760
Name [?]:
1-[(5-allylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]benzoimidazole
SMILES [?]:
Cn1c(nnc1SCC=C)Cn2cnc3c2cccc3
InChi [?]:
InChI=1/C14H15N5S/c1-3-8-20-14-17-16-13(18(14)2)9-19-10-15-11-6-4-5-7-12(11)19/h3-7,10H,1,8-9H2,2H3
InChi Info:
AuxInfo=1/0/N:10,1,9,19,18,20,17,8,11,13,15,16,3,6,14,4,5,2,12,7/rA:20nCNCNNCSCCCCNCNCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s3;s11;s12;d13;s14;s12s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N5S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60528 |
Area: | 481.441 |
Solvation: | -2.43074 |
Coulombic: | -25.6881 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.77 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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