1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C15H24F3N5O — CID 70781063

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C15H24F3N5O/c1-4-23-12(10-21(2)3)19-20-14(23)11-5-7-22(8-6-11)13(24)9-15(16,17)18/h11H,4-10H2,1-3H3
InChIKeyAWJIXAOAXBFOHK-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.02
Rot. Bonds5

About 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 70781063) has the molecular formula C15H24F3N5O and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID70781063
Molecular FormulaC15H24F3N5O
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C15H24F3N5O/c1-4-23-12(10-21(2)3)19-20-14(23)11-5-7-22(8-6-11)13(24)9-15(16,17)18/h11H,4-10H2,1-3H3
InChIKeyAWJIXAOAXBFOHK-UHFFFAOYSA-N
XLogP2.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 70781063) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is CCn1c(CN(C)C)nnc1C1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is AWJIXAOAXBFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O/c1-4-23-12(10-21(2)3)19-20-14(23)11-5-7-22(8-6-11)13(24)9-15(16,17)18/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 347.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 70781063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).