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

C24H25ClN4O — CID 54584081

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide
SMILESCn1c(-c2ccc(C(=O)NC3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H25ClN4O/c1-29-21(16-6-8-17(9-7-16)22(30)26-20-4-2-5-20)27-28-23(29)24(14-3-15-24)18-10-12-19(25)13-11-18/h6-13,20H,2-5,14-15H2,1H3,(H,26,30)
InChIKeyINFTUHKDVWAXHL-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.89
Rot. Bonds5

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

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide (PubChem CID 54584081) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide
PubChem CID54584081
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide
SMILESCn1c(-c2ccc(C(=O)NC3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H25ClN4O/c1-29-21(16-6-8-17(9-7-16)22(30)26-20-4-2-5-20)27-28-23(29)24(14-3-15-24)18-10-12-19(25)13-11-18/h6-13,20H,2-5,14-15H2,1H3,(H,26,30)
InChIKeyINFTUHKDVWAXHL-UHFFFAOYSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.89
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-cyclobutylbenzamide?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide (CID 54584081) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide is Cn1c(-c2ccc(C(=O)NC3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide?
The InChIKey is INFTUHKDVWAXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-29-21(16-6-8-17(9-7-16)22(30)26-20-4-2-5-20)27-28-23(29)24(14-3-15-24)18-10-12-19(25)13-11-18/h6-13,20H,2-5,14-15H2,1H3,(H,26,30).
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclobutylbenzamide has a molecular weight of 420.94 g/mol, XLogP of 4.89, 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-cyclobutylbenzamide is sourced from PubChem (CID 54584081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).