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

C23H23ClN4O — CID 54582134

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide
SMILESCn1c(-c2ccc(C(=O)NC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H23ClN4O/c1-28-20(15-3-5-16(6-4-15)21(29)25-19-11-12-19)26-27-22(28)23(13-2-14-23)17-7-9-18(24)10-8-17/h3-10,19H,2,11-14H2,1H3,(H,25,29)
InChIKeyZXLFWPREOVAREF-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.50
Rot. Bonds5

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

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide (PubChem CID 54582134) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide
PubChem CID54582134
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide
SMILESCn1c(-c2ccc(C(=O)NC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H23ClN4O/c1-28-20(15-3-5-16(6-4-15)21(29)25-19-11-12-19)26-27-22(28)23(13-2-14-23)17-7-9-18(24)10-8-17/h3-10,19H,2,11-14H2,1H3,(H,25,29)
InChIKeyZXLFWPREOVAREF-UHFFFAOYSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.50
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-cyclopropylbenzamide?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide (CID 54582134) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide is Cn1c(-c2ccc(C(=O)NC3CC3)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-cyclopropylbenzamide?
The InChIKey is ZXLFWPREOVAREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-28-20(15-3-5-16(6-4-15)21(29)25-19-11-12-19)26-27-22(28)23(13-2-14-23)17-7-9-18(24)10-8-17/h3-10,19H,2,11-14H2,1H3,(H,25,29).
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide has a molecular weight of 406.92 g/mol, XLogP of 4.50, 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-cyclopropylbenzamide is sourced from PubChem (CID 54582134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).