2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide

C15H16ClFN4O — CID 72912830

IUPAC2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(C2CCC2)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H16ClFN4O/c16-11-5-2-6-12(17)10(11)8-21-15(9-3-1-4-9)19-14(20-21)7-13(18)22/h2,5-6,9H,1,3-4,7-8H2,(H2,18,22)
InChIKeyCDTPZHBTFFOOKV-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.41
Rot. Bonds5

About 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide

2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 72912830) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide
PubChem CID72912830
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(C2CCC2)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H16ClFN4O/c16-11-5-2-6-12(17)10(11)8-21-15(9-3-1-4-9)19-14(20-21)7-13(18)22/h2,5-6,9H,1,3-4,7-8H2,(H2,18,22)
InChIKeyCDTPZHBTFFOOKV-UHFFFAOYSA-N
XLogP2.41
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide (CID 72912830) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(C2CCC2)n(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is CDTPZHBTFFOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c16-11-5-2-6-12(17)10(11)8-21-15(9-3-1-4-9)19-14(20-21)7-13(18)22/h2,5-6,9H,1,3-4,7-8H2,(H2,18,22).
What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide?
2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 322.77 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72912830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).