2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine

C15H21FN4 — CID 68593905

IUPAC2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCC(CC)C(N)c1ncnn1Cc1ccc(F)cc1
InChIInChI=1S/C15H21FN4/c1-3-12(4-2)14(17)15-18-10-19-20(15)9-11-5-7-13(16)8-6-11/h5-8,10,12,14H,3-4,9,17H2,1-2H3
InChIKeySWJRYLPLBDJCHX-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.90
Rot. Bonds6

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

2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 68593905) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID68593905
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCC(CC)C(N)c1ncnn1Cc1ccc(F)cc1
InChIInChI=1S/C15H21FN4/c1-3-12(4-2)14(17)15-18-10-19-20(15)9-11-5-7-13(16)8-6-11/h5-8,10,12,14H,3-4,9,17H2,1-2H3
InChIKeySWJRYLPLBDJCHX-UHFFFAOYSA-N
XLogP2.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine (CID 68593905) is 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine is CCC(CC)C(N)c1ncnn1Cc1ccc(F)cc1.
What is the InChIKey of 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is SWJRYLPLBDJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-3-12(4-2)14(17)15-18-10-19-20(15)9-11-5-7-13(16)8-6-11/h5-8,10,12,14H,3-4,9,17H2,1-2H3.
What are the key properties of 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine?
2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 276.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 68593905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).