1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine

C16H21F2N5 — CID 76684100

IUPAC1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine
SMILESFc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1F
InChIInChI=1S/C16H21F2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
InChIKeyGMJHNWLIFIBZHO-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.50
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine

1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine (PubChem CID 76684100) has the molecular formula C16H21F2N5 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine
PubChem CID76684100
Molecular FormulaC16H21F2N5
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine
SMILESFc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1F
InChIInChI=1S/C16H21F2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
InChIKeyGMJHNWLIFIBZHO-UHFFFAOYSA-N
XLogP2.50
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine (CID 76684100) is 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine is Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
The InChIKey is GMJHNWLIFIBZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine has a molecular weight of 321.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine is sourced from PubChem (CID 76684100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).