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

C16H22FN5 — CID 76683877

IUPACN-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine
SMILESFc1cccc(-n2cc(NCCN3CCCCCC3)nn2)c1
InChIInChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2
InChIKeyPGQJJODHVJCLIA-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.69
Rot. Bonds5

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

N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine (PubChem CID 76683877) has the molecular formula C16H22FN5 and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine
PubChem CID76683877
Molecular FormulaC16H22FN5
Molecular Weight303.38 g/mol
Exact Mass303.19
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine
SMILESFc1cccc(-n2cc(NCCN3CCCCCC3)nn2)c1
InChIInChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2
InChIKeyPGQJJODHVJCLIA-UHFFFAOYSA-N
XLogP2.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine (CID 76683877) is N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine is Fc1cccc(-n2cc(NCCN3CCCCCC3)nn2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
The InChIKey is PGQJJODHVJCLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine has a molecular weight of 303.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine is sourced from PubChem (CID 76683877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).