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

C22H23ClN4O — CID 54585029

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIInChI=1S/C22H23ClN4O/c1-3-24-20(28)16-7-5-15(6-8-16)19-25-26-21(27(19)2)22(13-4-14-22)17-9-11-18(23)12-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)
InChIKeyODDNAPFVJHVOLT-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.36
Rot. Bonds5

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

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide (PubChem CID 54585029) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
PubChem CID54585029
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIInChI=1S/C22H23ClN4O/c1-3-24-20(28)16-7-5-15(6-8-16)19-25-26-21(27(19)2)22(13-4-14-22)17-9-11-18(23)12-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)
InChIKeyODDNAPFVJHVOLT-UHFFFAOYSA-N
XLogP4.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide (CID 54585029) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1.
What is the InChIKey of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
The InChIKey is ODDNAPFVJHVOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-3-24-20(28)16-7-5-15(6-8-16)19-25-26-21(27(19)2)22(13-4-14-22)17-9-11-18(23)12-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,24,28).
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide has a molecular weight of 394.91 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide is sourced from PubChem (CID 54585029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).