3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C17H21ClN4O2 — CID 129492126

IUPAC3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1nc([C@H]2CCCCN2C(=O)CCOc2ccccc2Cl)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-12-19-17(21-20-12)14-7-4-5-10-22(14)16(23)9-11-24-15-8-3-2-6-13(15)18/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H,19,20,21)/t14-/m1/s1
InChIKeyKPXZJNQIOWNXIM-CQSZACIVSA-N
MW348.83 g/mol
LogP3.29
Rot. Bonds5

About 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 129492126) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID129492126
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1nc([C@H]2CCCCN2C(=O)CCOc2ccccc2Cl)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-12-19-17(21-20-12)14-7-4-5-10-22(14)16(23)9-11-24-15-8-3-2-6-13(15)18/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H,19,20,21)/t14-/m1/s1
InChIKeyKPXZJNQIOWNXIM-CQSZACIVSA-N
XLogP3.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492142
3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 90652084
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(5-methoxy-2-pyridinyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128970102
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 91842583
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
2-(3-methyl-4-pyridinyl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492191
4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97255879
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
5-[1-[3-(2-methylphenoxy)propanoyl]piperidin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 154782740
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
CID 60618941

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 129492126) is 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is Cc1nc([C@H]2CCCCN2C(=O)CCOc2ccccc2Cl)n[nH]1.
What is the InChIKey of 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KPXZJNQIOWNXIM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-12-19-17(21-20-12)14-7-4-5-10-22(14)16(23)9-11-24-15-8-3-2-6-13(15)18/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 348.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 129492126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).