N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide

C21H20Cl2N4O — CID 54583080

IUPACN-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O/c1-13(28)24-16-8-9-17(18(23)12-16)19-25-26-20(27(19)2)21(10-3-11-21)14-4-6-15(22)7-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,24,28)
InChIKeyVTGIWYUUZDTUEM-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.22
Rot. Bonds4

About N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide

N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 54583080) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID54583080
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC NameN-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O/c1-13(28)24-16-8-9-17(18(23)12-16)19-25-26-20(27(19)2)21(10-3-11-21)14-4-6-15(22)7-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,24,28)
InChIKeyVTGIWYUUZDTUEM-UHFFFAOYSA-N
XLogP5.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 54583080) is N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is VTGIWYUUZDTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-13(28)24-16-8-9-17(18(23)12-16)19-25-26-20(27(19)2)21(10-3-11-21)14-4-6-15(22)7-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,24,28).
What are the key properties of N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 415.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 54583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).