6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H16F3N5O — CID 156907803

IUPAC6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(C(F)(F)F)nc2)NC2NCNN2C1=O
InChIInChI=1S/C14H16F3N5O/c1-7(2)10-11(21-13-19-6-20-22(13)12(10)23)8-3-4-9(18-5-8)14(15,16)17/h3-5,7,13,19-21H,6H2,1-2H3
InChIKeyCIDAUWFGYLUROC-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.25
Rot. Bonds2

About 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 156907803) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID156907803
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(C(F)(F)F)nc2)NC2NCNN2C1=O
InChIInChI=1S/C14H16F3N5O/c1-7(2)10-11(21-13-19-6-20-22(13)12(10)23)8-3-4-9(18-5-8)14(15,16)17/h3-5,7,13,19-21H,6H2,1-2H3
InChIKeyCIDAUWFGYLUROC-UHFFFAOYSA-N
XLogP1.25
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 156907803) is 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)C1=C(c2ccc(C(F)(F)F)nc2)NC2NCNN2C1=O.
What is the InChIKey of 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CIDAUWFGYLUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-7(2)10-11(21-13-19-6-20-22(13)12(10)23)8-3-4-9(18-5-8)14(15,16)17/h3-5,7,13,19-21H,6H2,1-2H3.
What are the key properties of 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 327.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 156907803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).