3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole

C22H22ClN3O — CID 44576707

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(OC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H22ClN3O/c1-26-20(15-3-9-18(10-4-15)27-19-11-12-19)24-25-21(26)22(13-2-14-22)16-5-7-17(23)8-6-16/h3-10,19H,2,11-14H2,1H3
InChIKeyUPOIRNUSRYYGME-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.15
Rot. Bonds5

About 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole

3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 44576707) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID44576707
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(OC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H22ClN3O/c1-26-20(15-3-9-18(10-4-15)27-19-11-12-19)24-25-21(26)22(13-2-14-22)16-5-7-17(23)8-6-16/h3-10,19H,2,11-14H2,1H3
InChIKeyUPOIRNUSRYYGME-UHFFFAOYSA-N
XLogP5.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole (CID 44576707) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(OC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is UPOIRNUSRYYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-26-20(15-3-9-18(10-4-15)27-19-11-12-19)24-25-21(26)22(13-2-14-22)16-5-7-17(23)8-6-16/h3-10,19H,2,11-14H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 379.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-cyclopropyloxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).