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Chemical ID: 6550866
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
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Experimental Annotations
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Descriptor Annotations
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