Chemical ID: 6550866

Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2[nH]cnn2
Chemical ID:
6550866
Name [?]:
1-(p-tolylsulfonyl)-3-(4H-1,2,4-triazol-3-yl)urea
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2[nH]cnn2
InChi [?]:
InChI=1/C10H11N5O3S/c1-7-2-4-8(5-3-7)19(17,18)15-10(16)13-9-11-6-12-14-9/h2-6H,1H3,(H3,11,12,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,17,2,5,15,12,16,18,14,19,11,13,9,10,8/E:(2,3)(4,5)(17,18)/CRV:19.6/rA:19nCCCCCCCSOONCONCNCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;d12;s12;s14;s15;s16;d17;d15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H11N5O3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.69618
Area:442.68
Solvation:-3.37081
Coulombic:-48.9904
Bond Count [?]
All:20
Single:12
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:281.292
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.56
LogP (Chemaxon):0.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue