1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone

C17H22N4O — CID 110196462

IUPAC1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone
SMILESCc1nc(CC2CCN(C(=O)Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O/c1-13-18-16(20-19-13)11-15-7-9-21(10-8-15)17(22)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20)
InChIKeyOITCFUFMBXPGML-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.14
Rot. Bonds4

About 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone

1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 110196462) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone
PubChem CID110196462
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone
SMILESCc1nc(CC2CCN(C(=O)Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O/c1-13-18-16(20-19-13)11-15-7-9-21(10-8-15)17(22)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20)
InChIKeyOITCFUFMBXPGML-UHFFFAOYSA-N
XLogP2.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
CID 11988311
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44564930
2-(3-benzyl-1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975791
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 42623163
2-cyclopropyl-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
CID 44564886
N~1~-{2-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]ethyl}-1-cyclohexanecarboxamide
CID 53090232
3-amino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 9937578
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
CID 90667234
3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide
CID 90667235
(4-bromophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 72146867
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 24591796

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone (CID 110196462) is 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone is Cc1nc(CC2CCN(C(=O)Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is OITCFUFMBXPGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-18-16(20-19-13)11-15-7-9-21(10-8-15)17(22)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone?
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 298.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 110196462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).