Chemical ID: 3937946

Cn1c(nnc1SCc2ccccc2)c3ccccc3N
Chemical ID:
3937946
Name [?]:
2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline
SMILES [?]:
Cn1c(nnc1SCc2ccccc2)c3ccccc3N
InChi [?]:
InChI=1/C16H16N4S/c1-20-15(13-9-5-6-10-14(13)17)18-19-16(20)21-11-12-7-3-2-4-8-12/h2-10H,11,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,17,18,10,14,16,19,8,9,15,20,3,6,21,4,5,2,7/E:(3,4)(7,8)/rA:21nCNCNNCSCCCCCCCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s3;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N4S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.693
Area:498.914
Solvation:-1.77989
Coulombic:-32.1446
Bond Count [?]
All:23
Single:15
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:296.391
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:4.69
LogP (Chemaxon):3.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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