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

C25H22ClN3O — CID 44576802

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole
SMILESCn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H22ClN3O/c1-29-23(18-8-14-22(15-9-18)30-21-6-3-2-4-7-21)27-28-24(29)25(16-5-17-25)19-10-12-20(26)13-11-19/h2-4,6-15H,5,16-17H2,1H3
InChIKeyNOBNEGOCMCJSIK-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.40
Rot. Bonds5

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole (PubChem CID 44576802) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole
PubChem CID44576802
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole
SMILESCn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H22ClN3O/c1-29-23(18-8-14-22(15-9-18)30-21-6-3-2-4-7-21)27-28-24(29)25(16-5-17-25)19-10-12-20(26)13-11-19/h2-4,6-15H,5,16-17H2,1H3
InChIKeyNOBNEGOCMCJSIK-UHFFFAOYSA-N
XLogP6.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.40
H-Bond Donors ≤ 50
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
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-2-fluorophenol
CID 135492551
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-(4-((4-chlorophenoxy)methyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54587090
3-(4-chlorophenyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134790125

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole (CID 44576802) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole is Cn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole?
The InChIKey is NOBNEGOCMCJSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-29-23(18-8-14-22(15-9-18)30-21-6-3-2-4-7-21)27-28-24(29)25(16-5-17-25)19-10-12-20(26)13-11-19/h2-4,6-15H,5,16-17H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole has a molecular weight of 415.92 g/mol, XLogP of 6.40, 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]-4-methyl-5-(4-phenoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 44576802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).