1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C13H23N5O — CID 80552392

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCNCC1CCN(C(=O)CCn2cncn2)CC1
InChIInChI=1S/C13H23N5O/c1-2-14-9-12-3-6-17(7-4-12)13(19)5-8-18-11-15-10-16-18/h10-12,14H,2-9H2,1H3
InChIKeyYGBHBFQVXHEYFO-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.52
Rot. Bonds6

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 80552392) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID80552392
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCNCC1CCN(C(=O)CCn2cncn2)CC1
InChIInChI=1S/C13H23N5O/c1-2-14-9-12-3-6-17(7-4-12)13(19)5-8-18-11-15-10-16-18/h10-12,14H,2-9H2,1H3
InChIKeyYGBHBFQVXHEYFO-UHFFFAOYSA-N
XLogP0.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95186708
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110887265
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119634941
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
3-cyclopentyl-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 80551568
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 80552392) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CCNCC1CCN(C(=O)CCn2cncn2)CC1.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is YGBHBFQVXHEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-2-14-9-12-3-6-17(7-4-12)13(19)5-8-18-11-15-10-16-18/h10-12,14H,2-9H2,1H3.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 265.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 80552392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).