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

C19H31N5O2 — CID 70766722

IUPAC[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3
InChIKeyKPDMSRWUMWUJGF-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.54
Rot. Bonds4

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

[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 70766722) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID70766722
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3
InChIKeyKPDMSRWUMWUJGF-UHFFFAOYSA-N
XLogP1.54
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)morpholine
CID 70720360
2-[methyl({4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70754917
4-({5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70757749
1-(3-ethoxypropanoyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70704939
(5S)-1-methyl-5-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]piperidin-2-one
CID 97915236
[3-(cyclopropylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[(2R,3S)-2-ethyloxolan-3-yl]methanone
CID 164641035
{4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol
CID 118776338
4-{[4-methyl-5-(1-propionylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 119067830
1-[3-Ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 123188122
[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 38003820
4-ethoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 45824401
1-(3-methylbutanoyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70709357

Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 70766722) is [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)C2CCOCC2)C1.
What is the InChIKey of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is KPDMSRWUMWUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3.
What are the key properties of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 361.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 70766722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).