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

C19H17ClFN3O — CID 135492551

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol
SMILESCn1c(-c2ccc(O)c(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H17ClFN3O/c1-24-17(12-3-8-16(25)15(21)11-12)22-23-18(24)19(9-2-10-19)13-4-6-14(20)7-5-13/h3-8,11,25H,2,9-10H2,1H3
InChIKeyIHADCYYSVVNWIT-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.45
Rot. Bonds3

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

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol (PubChem CID 135492551) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol
PubChem CID135492551
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol
SMILESCn1c(-c2ccc(O)c(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H17ClFN3O/c1-24-17(12-3-8-16(25)15(21)11-12)22-23-18(24)19(9-2-10-19)13-4-6-14(20)7-5-13/h3-8,11,25H,2,9-10H2,1H3
InChIKeyIHADCYYSVVNWIT-UHFFFAOYSA-N
XLogP4.45
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 135612240
3-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 44576636
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10473292
3-(1-(4-chlorophenyl)cyclobutyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 11742158
2-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 135465949
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(3-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 44576637
3-(1-(4-chlorophenyl)cyclobutyl)-5-(4-cyclopropoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 44576707
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-phenoxyphenyl)-4H-1,2,4-triazole
CID 44576802
3-[1-(4-Chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 10387725
3-[1-(4-Chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 10412682

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol (CID 135492551) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol is Cn1c(-c2ccc(O)c(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol?
The InChIKey is IHADCYYSVVNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-24-17(12-3-8-16(25)15(21)11-12)22-23-18(24)19(9-2-10-19)13-4-6-14(20)7-5-13/h3-8,11,25H,2,9-10H2,1H3.
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorophenol has a molecular weight of 357.82 g/mol, XLogP of 4.45, 3 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]-2-fluorophenol is sourced from PubChem (CID 135492551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).