[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone

C20H28N4O2 — CID 126766447

IUPAC[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
SMILESCOc1c(C)cc(C(=O)N2CCCC(Cn3nc(C)nc3C)C2)cc1C
InChIInChI=1S/C20H28N4O2/c1-13-9-18(10-14(2)19(13)26-5)20(25)23-8-6-7-17(11-23)12-24-16(4)21-15(3)22-24/h9-10,17H,6-8,11-12H2,1-5H3
InChIKeyWZFFIACYKDTYPM-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.07
Rot. Bonds4

About [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone

[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone (PubChem CID 126766447) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
PubChem CID126766447
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
SMILESCOc1c(C)cc(C(=O)N2CCCC(Cn3nc(C)nc3C)C2)cc1C
InChIInChI=1S/C20H28N4O2/c1-13-9-18(10-14(2)19(13)26-5)20(25)23-8-6-7-17(11-23)12-24-16(4)21-15(3)22-24/h9-10,17H,6-8,11-12H2,1-5H3
InChIKeyWZFFIACYKDTYPM-UHFFFAOYSA-N
XLogP3.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone with MolForge

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Related Compounds

(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119880873
4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021100
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
(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-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
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
2-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]acetic acid
CID 120684670
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119880839
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119880860

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The IUPAC name of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone (CID 126766447) is [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The canonical SMILES for [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone is COc1c(C)cc(C(=O)N2CCCC(Cn3nc(C)nc3C)C2)cc1C.
What is the InChIKey of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The InChIKey is WZFFIACYKDTYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13-9-18(10-14(2)19(13)26-5)20(25)23-8-6-7-17(11-23)12-24-16(4)21-15(3)22-24/h9-10,17H,6-8,11-12H2,1-5H3.
What are the key properties of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone has a molecular weight of 356.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone is sourced from PubChem (CID 126766447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).