N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine

C12H13FN4O — CID 63335871

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine
SMILESFc1cc(NC2CCOC2)ccc1-n1cncn1
InChIInChI=1S/C12H13FN4O/c13-11-5-9(16-10-3-4-18-6-10)1-2-12(11)17-8-14-7-15-17/h1-2,5,7-8,10,16H,3-4,6H2
InChIKeyKJQFPWIVRKKDBW-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.61
Rot. Bonds3

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine (PubChem CID 63335871) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine
PubChem CID63335871
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine
SMILESFc1cc(NC2CCOC2)ccc1-n1cncn1
InChIInChI=1S/C12H13FN4O/c13-11-5-9(16-10-3-4-18-6-10)1-2-12(11)17-8-14-7-15-17/h1-2,5,7-8,10,16H,3-4,6H2
InChIKeyKJQFPWIVRKKDBW-UHFFFAOYSA-N
XLogP1.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine (CID 63335871) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine is Fc1cc(NC2CCOC2)ccc1-n1cncn1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine?
The InChIKey is KJQFPWIVRKKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-11-5-9(16-10-3-4-18-6-10)1-2-12(11)17-8-14-7-15-17/h1-2,5,7-8,10,16H,3-4,6H2.
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine has a molecular weight of 248.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]oxolan-3-amine is sourced from PubChem (CID 63335871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).