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

C16H26F3N5O — CID 72924127

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5O/c1-4-24-13(11-22(2)3)20-21-15(24)12-6-9-23(10-7-12)14(25)5-8-16(17,18)19/h12H,4-11H2,1-3H3
InChIKeyUQLVNLYDGNQMAY-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.41
Rot. Bonds6

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

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 72924127) has the molecular formula C16H26F3N5O and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID72924127
Molecular FormulaC16H26F3N5O
Molecular Weight361.41 g/mol
Exact Mass361.21
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5O/c1-4-24-13(11-22(2)3)20-21-15(24)12-6-9-23(10-7-12)14(25)5-8-16(17,18)19/h12H,4-11H2,1-3H3
InChIKeyUQLVNLYDGNQMAY-UHFFFAOYSA-N
XLogP2.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

2-[({5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70740870
2-[methyl({4-methyl-5-[1-(4-methylpentanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70768671
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,4-dimethyl-2-(2-oxopiperidin-1-yl)pentanamide
CID 71972490
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
1-[(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine
CID 72895401
Cyclopropyl-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 91919511
1-[3-(Propan-2-YL)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL]pentan-1-one
CID 53193646
1-{3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-3-methyl-1-butanone
CID 91924099
1-[4-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 132376873
2-cyclopropyl-N,2-dimethyl-N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide
CID 132391835
1-ethyl-N-methyl-N-{[8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopropane-1-carboxamide
CID 136560297

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]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 72924127) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CCn1c(CN(C)C)nnc1C1CCN(C(=O)CCC(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]-4,4,4-trifluorobutan-1-one?
The InChIKey is UQLVNLYDGNQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O/c1-4-24-13(11-22(2)3)20-21-15(24)12-6-9-23(10-7-12)14(25)5-8-16(17,18)19/h12H,4-11H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 361.41 g/mol, XLogP of 2.41, 6 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]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 72924127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).