1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

C19H32N6O — CID 70782816

IUPAC1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CN2CCCC2)C1
InChIInChI=1S/C19H32N6O/c1-22-17(14-23-8-2-3-9-23)20-21-19(22)16-7-6-12-25(13-16)18(26)15-24-10-4-5-11-24/h16H,2-15H2,1H3
InChIKeyZULKXHBEKWKKNK-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.21
Rot. Bonds5

About 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 70782816) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID70782816
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CN2CCCC2)C1
InChIInChI=1S/C19H32N6O/c1-22-17(14-23-8-2-3-9-23)20-21-19(22)16-7-6-12-25(13-16)18(26)15-24-10-4-5-11-24/h16H,2-15H2,1H3
InChIKeyZULKXHBEKWKKNK-UHFFFAOYSA-N
XLogP1.21
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 53608707
2-[methyl({4-methyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70776891
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
2-[3-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 6489356
1-(3-ethoxypropanoyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70704939
[trans-3-(4-ethyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91759670
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 56814475
(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-pyrrolidin-1-ylmethanone
CID 132392099
3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine
CID 70712377
4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72843896
3,3,3-trifluoro-1-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95869367
3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95869369

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 70782816) is 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CN2CCCC2)C1.
What is the InChIKey of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is ZULKXHBEKWKKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-22-17(14-23-8-2-3-9-23)20-21-19(22)16-7-6-12-25(13-16)18(26)15-24-10-4-5-11-24/h16H,2-15H2,1H3.
What are the key properties of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 360.51 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 70782816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).