7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C12H18F3N5O — CID 64576023

IUPAC7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOC1CNC(CN2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C12H18F3N5O/c1-21-9-4-8(16-5-9)6-19-2-3-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyNKQCAEDPAPIUNQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.49
Rot. Bonds3

About 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 64576023) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID64576023
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOC1CNC(CN2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C12H18F3N5O/c1-21-9-4-8(16-5-9)6-19-2-3-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyNKQCAEDPAPIUNQ-UHFFFAOYSA-N
XLogP0.49
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 64576023) is 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is COC1CNC(CN2CCn3c(nnc3C(F)(F)F)C2)C1.
What is the InChIKey of 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NKQCAEDPAPIUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-21-9-4-8(16-5-9)6-19-2-3-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 305.30 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 64576023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).