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

C20H17ClF3N3O — CID 11742158

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H17ClF3N3O/c1-27-17(13-3-9-16(10-4-13)28-20(22,23)24)25-26-18(27)19(11-2-12-19)14-5-7-15(21)8-6-14/h3-10H,2,11-12H2,1H3
InChIKeyORACBUKRQCFDKX-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.50
Rot. Bonds4

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 11742158) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID11742158
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H17ClF3N3O/c1-27-17(13-3-9-16(10-4-13)28-20(22,23)24)25-26-18(27)19(11-2-12-19)14-5-7-15(21)8-6-14/h3-10H,2,11-12H2,1H3
InChIKeyORACBUKRQCFDKX-UHFFFAOYSA-N
XLogP5.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.50
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)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
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
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 11305354
5-(4-chloro-2-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11306178
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine; hydrochloride
CID 11339333
5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11340607

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 11742158) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is ORACBUKRQCFDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-27-17(13-3-9-16(10-4-13)28-20(22,23)24)25-26-18(27)19(11-2-12-19)14-5-7-15(21)8-6-14/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 407.82 g/mol, XLogP of 5.50, 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]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11742158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).