1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C13H22N4O2 — CID 95186708

IUPAC1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCCO[C@H]1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C13H22N4O2/c1-2-8-19-12-4-3-6-16(9-12)13(18)5-7-17-11-14-10-15-17/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyNGLHAXGWLYIMFO-LBPRGKRZSA-N
MW266.34 g/mol
LogP1.09
Rot. Bonds6

About 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95186708) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95186708
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCCO[C@H]1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C13H22N4O2/c1-2-8-19-12-4-3-6-16(9-12)13(18)5-7-17-11-14-10-15-17/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyNGLHAXGWLYIMFO-LBPRGKRZSA-N
XLogP1.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
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-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
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
5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one
CID 61169567
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone
CID 61171706
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
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42101300
2-(butan-2-ylamino)-1-(3-propoxypiperidin-1-yl)ethanone
CID 61170154
N-ethyl-3-propoxypiperidine-1-carboxamide
CID 115595374
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 95186708) is 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CCCO[C@H]1CCCN(C(=O)CCn2cncn2)C1.
What is the InChIKey of 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is NGLHAXGWLYIMFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-2-8-19-12-4-3-6-16(9-12)13(18)5-7-17-11-14-10-15-17/h10-12H,2-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95186708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).