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

C20H19ClN4O — CID 54580118

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H19ClN4O/c1-25-18(14-5-3-13(4-6-14)17(22)26)23-24-19(25)20(11-2-12-20)15-7-9-16(21)10-8-15/h3-10H,2,11-12H2,1H3,(H2,22,26)
InChIKeyMXXLRXZZQGJLCI-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.70
Rot. Bonds4

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

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide (PubChem CID 54580118) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
PubChem CID54580118
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H19ClN4O/c1-25-18(14-5-3-13(4-6-14)17(22)26)23-24-19(25)20(11-2-12-20)15-7-9-16(21)10-8-15/h3-10H,2,11-12H2,1H3,(H2,22,26)
InChIKeyMXXLRXZZQGJLCI-UHFFFAOYSA-N
XLogP3.70
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.70
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]benzamide?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide (CID 54580118) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide is Cn1c(-c2ccc(C(N)=O)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]benzamide?
The InChIKey is MXXLRXZZQGJLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-25-18(14-5-3-13(4-6-14)17(22)26)23-24-19(25)20(11-2-12-20)15-7-9-16(21)10-8-15/h3-10H,2,11-12H2,1H3,(H2,22,26).
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 366.85 g/mol, XLogP of 3.70, 4 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]benzamide is sourced from PubChem (CID 54580118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).