1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one

C19H33N5O — CID 119880860

IUPAC1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCc1nc(C)n(CC2CCCN(C(=O)CC(C)C3CCNCC3)C2)n1
InChIInChI=1S/C19H33N5O/c1-14(18-6-8-20-9-7-18)11-19(25)23-10-4-5-17(12-23)13-24-16(3)21-15(2)22-24/h14,17-18,20H,4-13H2,1-3H3
InChIKeyMAVINICYMRGZHE-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.16
Rot. Bonds5

About 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one

1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119880860) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119880860
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCc1nc(C)n(CC2CCCN(C(=O)CC(C)C3CCNCC3)C2)n1
InChIInChI=1S/C19H33N5O/c1-14(18-6-8-20-9-7-18)11-19(25)23-10-4-5-17(12-23)13-24-16(3)21-15(2)22-24/h14,17-18,20H,4-13H2,1-3H3
InChIKeyMAVINICYMRGZHE-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one with MolForge

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Related Compounds

3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 119883770
1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875753
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
1-[3-(ethoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119786521
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95334813
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119880873
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119880836

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119880860) is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one is Cc1nc(C)n(CC2CCCN(C(=O)CC(C)C3CCNCC3)C2)n1.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is MAVINICYMRGZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-14(18-6-8-20-9-7-18)11-19(25)23-10-4-5-17(12-23)13-24-16(3)21-15(2)22-24/h14,17-18,20H,4-13H2,1-3H3.
What are the key properties of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 347.51 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119880860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).