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

C15H16ClFN4O2 — CID 156798078

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1c(C2CC2)nn(CC(=O)NCc2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C15H16ClFN4O2/c1-20-14(10-3-4-10)19-21(15(20)23)8-13(22)18-7-9-2-5-11(16)12(17)6-9/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,22)
InChIKeyBVWZIRHLCLGQEC-UHFFFAOYSA-N
MW338.77 g/mol
LogP1.57
Rot. Bonds5

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

N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (PubChem CID 156798078) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
PubChem CID156798078
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1c(C2CC2)nn(CC(=O)NCc2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C15H16ClFN4O2/c1-20-14(10-3-4-10)19-21(15(20)23)8-13(22)18-7-9-2-5-11(16)12(17)6-9/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,22)
InChIKeyBVWZIRHLCLGQEC-UHFFFAOYSA-N
XLogP1.57
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (CID 156798078) is N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is Cn1c(C2CC2)nn(CC(=O)NCc2ccc(Cl)c(F)c2)c1=O.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is BVWZIRHLCLGQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-20-14(10-3-4-10)19-21(15(20)23)8-13(22)18-7-9-2-5-11(16)12(17)6-9/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,22).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 338.77 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 156798078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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