2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide

C14H16ClFN4O — CID 122146777

IUPAC2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCC(C)n1cnnc1CNC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H16ClFN4O/c1-9(2)20-8-18-19-13(20)7-17-14(21)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,21)
InChIKeyBENIOIBLXJYVEN-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.51
Rot. Bonds5

About 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide

2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 122146777) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID122146777
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCC(C)n1cnnc1CNC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H16ClFN4O/c1-9(2)20-8-18-19-13(20)7-17-14(21)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,21)
InChIKeyBENIOIBLXJYVEN-UHFFFAOYSA-N
XLogP2.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 56826347
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
2-(2-chloro-4-fluorophenyl)-N-(6-chloropyridazin-4-yl)acetamide
CID 162428281
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 120596588
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695467
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 119878813
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 20968164
2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
CID 58157052

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide (CID 122146777) is 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide is CC(C)n1cnnc1CNC(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is BENIOIBLXJYVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-9(2)20-8-18-19-13(20)7-17-14(21)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,21).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 310.76 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 122146777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).