2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C15H16ClFN4O — CID 77091112

IUPAC2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCCN2C(=O)Cc2ccc(F)cc2Cl)n[nH]1
InChIInChI=1S/C15H16ClFN4O/c1-9-18-15(20-19-9)13-3-2-6-21(13)14(22)7-10-4-5-11(17)8-12(10)16/h4-5,8,13H,2-3,6-7H2,1H3,(H,18,19,20)
InChIKeyAUODYHKUWIIXLM-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.81
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 77091112) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID77091112
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCCN2C(=O)Cc2ccc(F)cc2Cl)n[nH]1
InChIInChI=1S/C15H16ClFN4O/c1-9-18-15(20-19-9)13-3-2-6-21(13)14(22)7-10-4-5-11(17)8-12(10)16/h4-5,8,13H,2-3,6-7H2,1H3,(H,18,19,20)
InChIKeyAUODYHKUWIIXLM-UHFFFAOYSA-N
XLogP2.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
2-(3-methyl-4-pyridinyl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492191
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 146142957
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99930470
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 119067262
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 118785190
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 77091112) is 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1nc(C2CCCN2C(=O)Cc2ccc(F)cc2Cl)n[nH]1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is AUODYHKUWIIXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-9-18-15(20-19-9)13-3-2-6-21(13)14(22)7-10-4-5-11(17)8-12(10)16/h4-5,8,13H,2-3,6-7H2,1H3,(H,18,19,20).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 322.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 77091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).