N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide

C15H16ClFN4O3 — CID 156798109

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1ncn([C@@H]2CCOC2)c1=O)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN4O3/c16-12-2-1-10(5-13(12)17)6-18-14(22)7-21-15(23)20(9-19-21)11-3-4-24-8-11/h1-2,5,9,11H,3-4,6-8H2,(H,18,22)/t11-/m1/s1
InChIKeyYEJPZIMTVRDOAM-LLVKDONJSA-N
MW354.77 g/mol
LogP1.12
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide

N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 156798109) has the molecular formula C15H16ClFN4O3 and a molecular weight of 354.77 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide
PubChem CID156798109
Molecular FormulaC15H16ClFN4O3
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1ncn([C@@H]2CCOC2)c1=O)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN4O3/c16-12-2-1-10(5-13(12)17)6-18-14(22)7-21-15(23)20(9-19-21)11-3-4-24-8-11/h1-2,5,9,11H,3-4,6-8H2,(H,18,22)/t11-/m1/s1
InChIKeyYEJPZIMTVRDOAM-LLVKDONJSA-N
XLogP1.12
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-2-(4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 156798088
N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 156798078
N-[(4-chloro-3-fluorophenyl)methyl]-2-[4-(1-methylpyrazol-4-yl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156527748
N-[(3,4-dichlorophenyl)methyl]-2-[4-(5-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156798054
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide;ethane
CID 156797994
N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 46857585
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 91888369
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide
CID 156798114
N-[(4-chlorophenyl)methyl]-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 29279329
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119780523
N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 166227855

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide (CID 156798109) is N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide is O=C(Cn1ncn([C@@H]2CCOC2)c1=O)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide?
The InChIKey is YEJPZIMTVRDOAM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16ClFN4O3/c16-12-2-1-10(5-13(12)17)6-18-14(22)7-21-15(23)20(9-19-21)11-3-4-24-8-11/h1-2,5,9,11H,3-4,6-8H2,(H,18,22)/t11-/m1/s1.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide?
N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 354.77 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-[5-oxo-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 156798109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).