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

C20H19ClFN3O — CID 10474399

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1F
InChIInChI=1S/C20H19ClFN3O/c1-25-18(13-4-9-17(26-2)16(22)12-13)23-24-19(25)20(10-3-11-20)14-5-7-15(21)8-6-14/h4-9,12H,3,10-11H2,1-2H3
InChIKeyVMIACAXLJCXOQZ-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.75
Rot. Bonds4

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

3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 10474399) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID10474399
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1F
InChIInChI=1S/C20H19ClFN3O/c1-25-18(13-4-9-17(26-2)16(22)12-13)23-24-19(25)20(10-3-11-20)14-5-7-15(21)8-6-14/h4-9,12H,3,10-11H2,1-2H3
InChIKeyVMIACAXLJCXOQZ-UHFFFAOYSA-N
XLogP4.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
CID 24941247
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)-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
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-2-fluorophenol
CID 135492551
2-(4-Chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3429958
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178740
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11212115
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 11305354

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 10474399) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1F.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is VMIACAXLJCXOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-25-18(13-4-9-17(26-2)16(22)12-13)23-24-19(25)20(10-3-11-20)14-5-7-15(21)8-6-14/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 371.84 g/mol, XLogP of 4.75, 4 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-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 10474399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).