[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C15H15F3N4O2 — CID 87052009

IUPAC[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCc1nc(C2CCCN2C(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C15H15F3N4O2/c1-9-19-13(21-20-9)11-6-4-8-22(11)14(23)10-5-2-3-7-12(10)24-15(16,17)18/h2-3,5,7,11H,4,6,8H2,1H3,(H,19,20,21)
InChIKeyZMDUEEBKCBJCDZ-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.99
Rot. Bonds3

About [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 87052009) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID87052009
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCc1nc(C2CCCN2C(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C15H15F3N4O2/c1-9-19-13(21-20-9)11-6-4-8-22(11)14(23)10-5-2-3-7-12(10)24-15(16,17)18/h2-3,5,7,11H,4,6,8H2,1H3,(H,19,20,21)
InChIKeyZMDUEEBKCBJCDZ-UHFFFAOYSA-N
XLogP2.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 87052009) is [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is Cc1nc(C2CCCN2C(=O)c2ccccc2OC(F)(F)F)n[nH]1.
What is the InChIKey of [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is ZMDUEEBKCBJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9-19-13(21-20-9)11-6-4-8-22(11)14(23)10-5-2-3-7-12(10)24-15(16,17)18/h2-3,5,7,11H,4,6,8H2,1H3,(H,19,20,21).
What are the key properties of [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 340.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 87052009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).