1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride

C15H18ClF4N5 — CID 76684205

IUPAC1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride
SMILESCl.Fc1ccc(-n2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F
InChIInChI=1S/C15H17F4N5.ClH/c16-12-2-1-11(9-13(12)17)24-10-14(21-22-24)20-5-8-23-6-3-15(18,19)4-7-23;/h1-2,9-10,20H,3-8H2;1H
InChIKeyBASIQYPJPDCYQI-UHFFFAOYSA-N
MW379.79 g/mol
LogP3.11
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride

1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride (PubChem CID 76684205) has the molecular formula C15H18ClF4N5 and a molecular weight of 379.79 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride
PubChem CID76684205
Molecular FormulaC15H18ClF4N5
Molecular Weight379.79 g/mol
Exact Mass379.12
IUPAC Name1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride
SMILESCl.Fc1ccc(-n2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F
InChIInChI=1S/C15H17F4N5.ClH/c16-12-2-1-11(9-13(12)17)24-10-14(21-22-24)20-5-8-23-6-3-15(18,19)4-7-23;/h1-2,9-10,20H,3-8H2;1H
InChIKeyBASIQYPJPDCYQI-UHFFFAOYSA-N
XLogP3.11
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 53.11
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)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride (CID 76684205) is 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride is Cl.Fc1ccc(-n2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride?
The InChIKey is BASIQYPJPDCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N5.ClH/c16-12-2-1-11(9-13(12)17)24-10-14(21-22-24)20-5-8-23-6-3-15(18,19)4-7-23;/h1-2,9-10,20H,3-8H2;1H.
What are the key properties of 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride?
1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride has a molecular weight of 379.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine;hydrochloride is sourced from PubChem (CID 76684205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).