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Chemical ID: 4085400
Chemical ID:
4085400
Name [?]:
1-phenyl-3-(1,2,4-triazol-1-yl)urea
SMILES [?]:
c1ccc(cc1)NC(=O)Nn2cncn2
InChi [?]:
InChI=1/C9H9N5O/c15-9(13-14-7-10-6-11-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,12,4,8,13,15,7,10,11,9/E:(2,3)(4,5)/rA:15nCCCCCCNCONNCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s13;s11d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N5O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.87318 |
Area: | 373.1 |
Solvation: | -2.45432 |
Coulombic: | -39.6374 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.201 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.77 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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