1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione

C14H18F3N5O2 — CID 91956681

IUPAC1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N1CCCC1
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)13-19-18-10-9-21(7-8-22(10)13)12(24)4-3-11(23)20-5-1-2-6-20/h1-9H2
InChIKeyPOAIHPOKOIKORW-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.04
Rot. Bonds3

About 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione

1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione (PubChem CID 91956681) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione
PubChem CID91956681
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N1CCCC1
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)13-19-18-10-9-21(7-8-22(10)13)12(24)4-3-11(23)20-5-1-2-6-20/h1-9H2
InChIKeyPOAIHPOKOIKORW-UHFFFAOYSA-N
XLogP1.04
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione?
The IUPAC name of 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione (CID 91956681) is 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione.
What is the SMILES notation for 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione?
The canonical SMILES for 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione is O=C(CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione?
The InChIKey is POAIHPOKOIKORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c15-14(16,17)13-19-18-10-9-21(7-8-22(10)13)12(24)4-3-11(23)20-5-1-2-6-20/h1-9H2.
What are the key properties of 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione?
1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione has a molecular weight of 345.33 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,4-dione is sourced from PubChem (CID 91956681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).