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

C25H22ClN3 — CID 44576749

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole
SMILESCn1c(-c2cccc(-c3ccccc3)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H22ClN3/c1-29-23(20-10-5-9-19(17-20)18-7-3-2-4-8-18)27-28-24(29)25(15-6-16-25)21-11-13-22(26)14-12-21/h2-5,7-14,17H,6,15-16H2,1H3
InChIKeyFXLJWOWLNCXDCJ-UHFFFAOYSA-N
MW399.93 g/mol
LogP6.27
Rot. Bonds4

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole (PubChem CID 44576749) has the molecular formula C25H22ClN3 and a molecular weight of 399.93 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole
PubChem CID44576749
Molecular FormulaC25H22ClN3
Molecular Weight399.93 g/mol
Exact Mass399.15
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole
SMILESCn1c(-c2cccc(-c3ccccc3)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H22ClN3/c1-29-23(20-10-5-9-19(17-20)18-7-3-2-4-8-18)27-28-24(29)25(15-6-16-25)21-11-13-22(26)14-12-21/h2-5,7-14,17H,6,15-16H2,1H3
InChIKeyFXLJWOWLNCXDCJ-UHFFFAOYSA-N
XLogP6.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
CID 54585054
N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
CID 54581094
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
CID 54585029
3-(4-bromo-2-chlorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole
CID 59216153
3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
CID 162314574
3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 44576942
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyridine
CID 59216151
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid
CID 59216086
1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine
CID 59216078
2,4-diphenyl-6-[4-[1-[4-(3-phenylphenyl)phenyl]cyclohexyl]phenyl]-1,3,5-triazine
CID 121315417
1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine
CID 59216105
3,5-dichloro-2-[1-[4-methyl-5-(1-phenylcyclopentyl)-1,2,4-triazol-3-yl]piperidin-4-yl]oxypyridine
CID 59216113

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole (CID 44576749) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole is Cn1c(-c2cccc(-c3ccccc3)c2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole?
The InChIKey is FXLJWOWLNCXDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3/c1-29-23(20-10-5-9-19(17-20)18-7-3-2-4-8-18)27-28-24(29)25(15-6-16-25)21-11-13-22(26)14-12-21/h2-5,7-14,17H,6,15-16H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole has a molecular weight of 399.93 g/mol, XLogP of 6.27, 4 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]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 44576749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).