1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine

C15H20FN5O — CID 76684092

IUPAC1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine
SMILESFc1cccc(-n2cc(NCCN3CCCOCC3)nn2)c1
InChIInChI=1S/C15H20FN5O/c16-13-3-1-4-14(11-13)21-12-15(18-19-21)17-5-7-20-6-2-9-22-10-8-20/h1,3-4,11-12,17H,2,5-10H2
InChIKeyUJVIWKAPJGNPJO-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.54
Rot. Bonds5

About 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine

1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine (PubChem CID 76684092) has the molecular formula C15H20FN5O and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine
PubChem CID76684092
Molecular FormulaC15H20FN5O
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine
SMILESFc1cccc(-n2cc(NCCN3CCCOCC3)nn2)c1
InChIInChI=1S/C15H20FN5O/c16-13-3-1-4-14(11-13)21-12-15(18-19-21)17-5-7-20-6-2-9-22-10-8-20/h1,3-4,11-12,17H,2,5-10H2
InChIKeyUJVIWKAPJGNPJO-UHFFFAOYSA-N
XLogP1.54
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine?
The IUPAC name of 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine (CID 76684092) is 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine?
The canonical SMILES for 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine is Fc1cccc(-n2cc(NCCN3CCCOCC3)nn2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine?
The InChIKey is UJVIWKAPJGNPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O/c16-13-3-1-4-14(11-13)21-12-15(18-19-21)17-5-7-20-6-2-9-22-10-8-20/h1,3-4,11-12,17H,2,5-10H2.
What are the key properties of 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine?
1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine has a molecular weight of 305.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[2-(1,4-oxazepan-4-yl)ethyl]triazol-4-amine is sourced from PubChem (CID 76684092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).