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

C24H27ClN4O — CID 54581094

IUPACN-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(=O)NC(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H27ClN4O/c1-23(2,3)26-21(30)17-8-6-16(7-9-17)20-27-28-22(29(20)4)24(14-5-15-24)18-10-12-19(25)13-11-18/h6-13H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyKBPXVIBNWBHKIX-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.13
Rot. Bonds4

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

N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide (PubChem CID 54581094) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
PubChem CID54581094
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC NameN-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(=O)NC(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H27ClN4O/c1-23(2,3)26-21(30)17-8-6-16(7-9-17)20-27-28-22(29(20)4)24(14-5-15-24)18-10-12-19(25)13-11-18/h6-13H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyKBPXVIBNWBHKIX-UHFFFAOYSA-N
XLogP5.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide (CID 54581094) is N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide is Cn1c(-c2ccc(C(=O)NC(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
The InChIKey is KBPXVIBNWBHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-23(2,3)26-21(30)17-8-6-16(7-9-17)20-27-28-22(29(20)4)24(14-5-15-24)18-10-12-19(25)13-11-18/h6-13H,5,14-15H2,1-4H3,(H,26,30).
What are the key properties of N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 422.96 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 54581094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).