[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone

C20H28N4O2 — CID 131943189

IUPAC[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
SMILESCCc1nc(C2CCCCN2C(=O)c2ccccc2)n(CC(C)(C)O)n1
InChIInChI=1S/C20H28N4O2/c1-4-17-21-18(24(22-17)14-20(2,3)26)16-12-8-9-13-23(16)19(25)15-10-6-5-7-11-15/h5-7,10-11,16,26H,4,8-9,12-14H2,1-3H3
InChIKeyATVGZPWAMFNXNN-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.98
Rot. Bonds5

About [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone

[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 131943189) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
PubChem CID131943189
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
SMILESCCc1nc(C2CCCCN2C(=O)c2ccccc2)n(CC(C)(C)O)n1
InChIInChI=1S/C20H28N4O2/c1-4-17-21-18(24(22-17)14-20(2,3)26)16-12-8-9-13-23(16)19(25)15-10-6-5-7-11-15/h5-7,10-11,16,26H,4,8-9,12-14H2,1-3H3
InChIKeyATVGZPWAMFNXNN-UHFFFAOYSA-N
XLogP2.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
[2-(furan-3-yl)piperidin-1-yl]-phenylmethanone
CID 102544350
[2-(6-amino-2-methyl-3-pyridinyl)piperidin-1-yl]-phenylmethanone
CID 102542837
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
(4-ethylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4018131
(2-ethoxypiperidin-1-yl)-phenylmethanone
CID 134988342
phenyl-(2-phenylpiperidin-1-yl)methanone;N-propan-2-ylformamide
CID 167491595
[2-(6-methoxy-2-methyl-3-pyridinyl)piperidin-1-yl]-phenylmethanone
CID 102542591
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009

Frequently Asked Questions

What is the IUPAC name of [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone (CID 131943189) is [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone is CCc1nc(C2CCCCN2C(=O)c2ccccc2)n(CC(C)(C)O)n1.
What is the InChIKey of [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is ATVGZPWAMFNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-17-21-18(24(22-17)14-20(2,3)26)16-12-8-9-13-23(16)19(25)15-10-6-5-7-11-15/h5-7,10-11,16,26H,4,8-9,12-14H2,1-3H3.
What are the key properties of [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 356.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 131943189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).