[1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate

C18H18F3N3O2 — CID 167882181

IUPAC[1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESO=C(OCC1(C(F)(F)F)CCC1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)17(8-1-9-17)10-26-16(25)13-6-4-12(5-7-13)15-22-14(23-24-15)11-2-3-11/h4-7,11H,1-3,8-10H2,(H,22,23,24)
InChIKeySNRCAKIQOCOENR-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.24
Rot. Bonds5

About [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate

[1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 167882181) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID167882181
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name[1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESO=C(OCC1(C(F)(F)F)CCC1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)17(8-1-9-17)10-26-16(25)13-6-4-12(5-7-13)15-22-14(23-24-15)11-2-3-11/h4-7,11H,1-3,8-10H2,(H,22,23,24)
InChIKeySNRCAKIQOCOENR-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate (CID 167882181) is [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate is O=C(OCC1(C(F)(F)F)CCC1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is SNRCAKIQOCOENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)17(8-1-9-17)10-26-16(25)13-6-4-12(5-7-13)15-22-14(23-24-15)11-2-3-11/h4-7,11H,1-3,8-10H2,(H,22,23,24).
What are the key properties of [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
[1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 365.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclobutyl]methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 167882181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).