[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

C16H19FN4O — CID 92518956

IUPAC[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H](C)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O/c1-11-4-3-9-20(10-11)16(22)15-18-12(2)21(19-15)14-7-5-13(17)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1
InChIKeyIGDXDPTWVQDVHS-LLVKDONJSA-N
MW302.35 g/mol
LogP2.59
Rot. Bonds2

About [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (PubChem CID 92518956) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
PubChem CID92518956
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H](C)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O/c1-11-4-3-9-20(10-11)16(22)15-18-12(2)21(19-15)14-7-5-13(17)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1
InChIKeyIGDXDPTWVQDVHS-LLVKDONJSA-N
XLogP2.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9490031
(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953076
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 39976399
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
N-[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-3-yl]acetamide
CID 78892030
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098975

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (CID 92518956) is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@@H](C)C2)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The InChIKey is IGDXDPTWVQDVHS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-11-4-3-9-20(10-11)16(22)15-18-12(2)21(19-15)14-7-5-13(17)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone has a molecular weight of 302.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 92518956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).