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

C15H20F3N7O — CID 72845366

IUPAC1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N7O/c1-2-25-12(8-24-10-19-9-20-24)21-22-14(25)11-3-5-23(6-4-11)13(26)7-15(16,17)18/h9-11H,2-8H2,1H3
InChIKeyCFMFGNNTZCYEBU-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.60
Rot. Bonds5

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

1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 72845366) has the molecular formula C15H20F3N7O and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID72845366
Molecular FormulaC15H20F3N7O
Molecular Weight371.37 g/mol
Exact Mass371.17
IUPAC Name1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N7O/c1-2-25-12(8-24-10-19-9-20-24)21-22-14(25)11-3-5-23(6-4-11)13(26)7-15(16,17)18/h9-11H,2-8H2,1H3
InChIKeyCFMFGNNTZCYEBU-UHFFFAOYSA-N
XLogP1.60
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 72845366) is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is CCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is CFMFGNNTZCYEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N7O/c1-2-25-12(8-24-10-19-9-20-24)21-22-14(25)11-3-5-23(6-4-11)13(26)7-15(16,17)18/h9-11H,2-8H2,1H3.
What are the key properties of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 371.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 72845366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).