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

C12H21N5O — CID 61205828

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCNCC1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C12H21N5O/c1-13-7-11-3-2-5-16(8-11)12(18)4-6-17-10-14-9-15-17/h9-11,13H,2-8H2,1H3
InChIKeyDQVVSFRKHDBEIK-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.13
Rot. Bonds5

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

1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 61205828) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID61205828
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCNCC1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C12H21N5O/c1-13-7-11-3-2-5-16(8-11)12(18)4-6-17-10-14-9-15-17/h9-11,13H,2-8H2,1H3
InChIKeyDQVVSFRKHDBEIK-UHFFFAOYSA-N
XLogP0.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405
1-[(3R)-3-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 26394446
5-methyl-N-[[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]methyl]pyrazine-2-carboxamide
CID 131920940
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42593959
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95186708
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125021173
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 61205828) is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CNCC1CCCN(C(=O)CCn2cncn2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is DQVVSFRKHDBEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-13-7-11-3-2-5-16(8-11)12(18)4-6-17-10-14-9-15-17/h9-11,13H,2-8H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 61205828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).