2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C15H14ClFN4O — CID 147249027

IUPAC2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CCl)N1CC=C(c2ccc(-c3ncn[nH]3)c(F)c2)CC1
InChIInChI=1S/C15H14ClFN4O/c16-8-14(22)21-5-3-10(4-6-21)11-1-2-12(13(17)7-11)15-18-9-19-20-15/h1-3,7,9H,4-6,8H2,(H,18,19,20)
InChIKeyCMHOPXZCABRXMU-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.47
Rot. Bonds3

About 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 147249027) has the molecular formula C15H14ClFN4O and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID147249027
Molecular FormulaC15H14ClFN4O
Molecular Weight320.76 g/mol
Exact Mass320.08
IUPAC Name2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CCl)N1CC=C(c2ccc(-c3ncn[nH]3)c(F)c2)CC1
InChIInChI=1S/C15H14ClFN4O/c16-8-14(22)21-5-3-10(4-6-21)11-1-2-12(13(17)7-11)15-18-9-19-20-15/h1-3,7,9H,4-6,8H2,(H,18,19,20)
InChIKeyCMHOPXZCABRXMU-UHFFFAOYSA-N
XLogP2.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-(4H-1,2,4-triazol-3-yl)phenethyl)-2,2,2-trifluoroacetamide
CID 58597313
2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 122588725
2-chloro-1-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 122588754
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154597498
N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide
CID 154931581
N-[(3-fluorophenyl)methyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 80361437
N-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 80362154
N-[(4-fluorophenyl)methyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 80362269
N-ethyl-N-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 80370185
2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine
CID 91841560
[(2R)-2-(4-fluorophenyl)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 124758691
[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 124758692

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 147249027) is 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CCl)N1CC=C(c2ccc(-c3ncn[nH]3)c(F)c2)CC1.
What is the InChIKey of 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is CMHOPXZCABRXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O/c16-8-14(22)21-5-3-10(4-6-21)11-1-2-12(13(17)7-11)15-18-9-19-20-15/h1-3,7,9H,4-6,8H2,(H,18,19,20).
What are the key properties of 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 320.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 147249027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).