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

C21H21ClN4O — CID 54585992

IUPACN-[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)cc1
InChIInChI=1S/C21H21ClN4O/c1-14(27)23-18-10-4-15(5-11-18)19-24-25-20(26(19)2)21(12-3-13-21)16-6-8-17(22)9-7-16/h4-11H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyRTSUBSMHFCWFJT-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.56
Rot. Bonds4

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

N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 54585992) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID54585992
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-[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)cc1
InChIInChI=1S/C21H21ClN4O/c1-14(27)23-18-10-4-15(5-11-18)19-24-25-20(26(19)2)21(12-3-13-21)16-6-8-17(22)9-7-16/h4-11H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyRTSUBSMHFCWFJT-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 54585992) is N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[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)cc1.
What is the InChIKey of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is RTSUBSMHFCWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14(27)23-18-10-4-15(5-11-18)19-24-25-20(26(19)2)21(12-3-13-21)16-6-8-17(22)9-7-16/h4-11H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 380.88 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 54585992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).