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Chemical ID: 6419445
Chemical ID:
6419445
Name [?]:
(5-phenyl-2H-1,2,4-triazol-3-yl)urea
SMILES [?]:
c1ccc(cc1)c2nc([nH]n2)NC(=O)N
InChi [?]:
InChI=1/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,13,9,15,8,12,11,10,14/E:(2,3)(4,5)/rA:15nCCCCCCCNCNNNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N5O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50012 |
Area: | 377.111 |
Solvation: | -1.92765 |
Coulombic: | -56.844 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.201 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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