3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H15F3N4O — CID 136535013

IUPAC3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1(C)C(C(F)(F)F)CCN1Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H15F3N4O/c1-9(2)6(10(11,12)13)3-4-17(9)5-7-14-8(18)16-15-7/h6H,3-5H2,1-2H3,(H2,14,15,16,18)
InChIKeyINVPQPBQAMGWBF-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.26
Rot. Bonds2

About 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136535013) has the molecular formula C10H15F3N4O and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136535013
Molecular FormulaC10H15F3N4O
Molecular Weight264.25 g/mol
Exact Mass264.12
IUPAC Name3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1(C)C(C(F)(F)F)CCN1Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H15F3N4O/c1-9(2)6(10(11,12)13)3-4-17(9)5-7-14-8(18)16-15-7/h6H,3-5H2,1-2H3,(H2,14,15,16,18)
InChIKeyINVPQPBQAMGWBF-UHFFFAOYSA-N
XLogP1.26
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136535013) is 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC1(C)C(C(F)(F)F)CCN1Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is INVPQPBQAMGWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O/c1-9(2)6(10(11,12)13)3-4-17(9)5-7-14-8(18)16-15-7/h6H,3-5H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 264.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136535013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).