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

C19H17ClFN3 — CID 44576651

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H17ClFN3/c1-24-17(13-3-9-16(21)10-4-13)22-23-18(24)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3
InChIKeyUYAYFLIYMDGFPR-UHFFFAOYSA-N
MW341.82 g/mol
LogP4.74
Rot. Bonds3

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

3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 44576651) has the molecular formula C19H17ClFN3 and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID44576651
Molecular FormulaC19H17ClFN3
Molecular Weight341.82 g/mol
Exact Mass341.11
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H17ClFN3/c1-24-17(13-3-9-16(21)10-4-13)22-23-18(24)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3
InChIKeyUYAYFLIYMDGFPR-UHFFFAOYSA-N
XLogP4.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole (CID 44576651) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is UYAYFLIYMDGFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3/c1-24-17(13-3-9-16(21)10-4-13)22-23-18(24)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 341.82 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).