2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine

C15H21FN4 — CID 107522834

IUPAC2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine
SMILESCCc1nc(CC)n(C(C)C(N)c2ccc(F)cc2)n1
InChIInChI=1S/C15H21FN4/c1-4-13-18-14(5-2)20(19-13)10(3)15(17)11-6-8-12(16)9-7-11/h6-10,15H,4-5,17H2,1-3H3
InChIKeyMIICIBZJHCLRJJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.80
Rot. Bonds5

About 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine

2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine (PubChem CID 107522834) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine
PubChem CID107522834
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine
SMILESCCc1nc(CC)n(C(C)C(N)c2ccc(F)cc2)n1
InChIInChI=1S/C15H21FN4/c1-4-13-18-14(5-2)20(19-13)10(3)15(17)11-6-8-12(16)9-7-11/h6-10,15H,4-5,17H2,1-3H3
InChIKeyMIICIBZJHCLRJJ-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine?
The IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine (CID 107522834) is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine is CCc1nc(CC)n(C(C)C(N)c2ccc(F)cc2)n1.
What is the InChIKey of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine?
The InChIKey is MIICIBZJHCLRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-4-13-18-14(5-2)20(19-13)10(3)15(17)11-6-8-12(16)9-7-11/h6-10,15H,4-5,17H2,1-3H3.
What are the key properties of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine?
2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine has a molecular weight of 276.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 107522834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).