ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one

C12H17FN4O — CID 170592975

IUPACethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCC.Fc1cccnc1.O=c1[nH]nc2n1CCC2
InChIInChI=1S/C5H4FN.C5H7N3O.C2H6/c6-5-2-1-3-7-4-5;9-5-7-6-4-2-1-3-8(4)5;1-2/h1-4H;1-3H2,(H,7,9);1-2H3
InChIKeyCCXYKRDNGUVUBJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.76
Rot. Bonds

About ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one

ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170592975) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Nameethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170592975
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Nameethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCC.Fc1cccnc1.O=c1[nH]nc2n1CCC2
InChIInChI=1S/C5H4FN.C5H7N3O.C2H6/c6-5-2-1-3-7-4-5;9-5-7-6-4-2-1-3-8(4)5;1-2/h1-4H;1-3H2,(H,7,9);1-2H3
InChIKeyCCXYKRDNGUVUBJ-UHFFFAOYSA-N
XLogP1.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170592975) is ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one is CC.Fc1cccnc1.O=c1[nH]nc2n1CCC2.
What is the InChIKey of ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is CCXYKRDNGUVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN.C5H7N3O.C2H6/c6-5-2-1-3-7-4-5;9-5-7-6-4-2-1-3-8(4)5;1-2/h1-4H;1-3H2,(H,7,9);1-2H3.
What are the key properties of ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 252.29 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoropyridine;2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170592975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).