3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

C23H21Cl2N5S — CID 44576942

IUPAC3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCSc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIInChI=1S/C23H21Cl2N5S/c1-29-20(18-9-8-17(14-19(18)25)30-13-12-26-22(30)31-2)27-28-21(29)23(10-3-11-23)15-4-6-16(24)7-5-15/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyACOGDAFKFRVNDY-UHFFFAOYSA-N
MW470.43 g/mol
LogP6.17
Rot. Bonds5

About 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 44576942) has the molecular formula C23H21Cl2N5S and a molecular weight of 470.43 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID44576942
Molecular FormulaC23H21Cl2N5S
Molecular Weight470.43 g/mol
Exact Mass469.09
IUPAC Name3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCSc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIInChI=1S/C23H21Cl2N5S/c1-29-20(18-9-8-17(14-19(18)25)30-13-12-26-22(30)31-2)27-28-21(29)23(10-3-11-23)15-4-6-16(24)7-5-15/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyACOGDAFKFRVNDY-UHFFFAOYSA-N
XLogP6.17
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
CID 59216265
3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
CID 162314574
3-(4-bromo-2-chlorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole
CID 59216153
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(3-phenylphenyl)-1,2,4-triazole
CID 44576749
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenoxy]ethanol
CID 59216099
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid
CID 59216086
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyridine
CID 59216151
3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
CID 54585054
methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate
CID 59216060
N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide
CID 143046748
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]anilino]acetamide
CID 59216239
N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
CID 54581094

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 44576942) is 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is CSc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is ACOGDAFKFRVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5S/c1-29-20(18-9-8-17(14-19(18)25)30-13-12-26-22(30)31-2)27-28-21(29)23(10-3-11-23)15-4-6-16(24)7-5-15/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 470.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).