Chemical ID: 3849760

Cn1c(nnc1SCC=C)Cn2cnc3c2cccc3
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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