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Chemical ID: 4085055
Chemical ID:
4085055
Name [?]:
(3-amino-1,2,4-triazol-1-yl)-(2-furyl)methanone
SMILES [?]:
c1cc(oc1)C(=O)n2cnc(n2)N
InChi [?]:
InChI=1/C7H6N4O2/c8-7-9-4-11(10-7)6(12)5-2-1-3-13-5/h1-4H,(H2,8,10)
InChi Info:
AuxInfo=1/1/N:1,2,5,9,3,6,11,13,10,12,8,7,4/rA:13nCCCOCCONCNCNN/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;d9;s10;s8d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N4O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.83506 |
Area: | 334.486 |
Solvation: | -2.52708 |
Coulombic: | -46.6184 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 178.148 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | -0.42 |
LogP (Chemaxon): | -0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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