4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one

C20H20F3N5O — CID 137029163

IUPAC4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCC1(c2ccc(C(F)(F)F)cc2)CCCc2c(-c3cc(=O)[nH]c(C)n3)nnn21
InChIInChI=1S/C20H20F3N5O/c1-3-19(13-6-8-14(9-7-13)20(21,22)23)10-4-5-16-18(26-27-28(16)19)15-11-17(29)25-12(2)24-15/h6-9,11H,3-5,10H2,1-2H3,(H,24,25,29)
InChIKeyYBBYMBYONQSBPJ-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.85
Rot. Bonds3

About 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029163) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029163
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCC1(c2ccc(C(F)(F)F)cc2)CCCc2c(-c3cc(=O)[nH]c(C)n3)nnn21
InChIInChI=1S/C20H20F3N5O/c1-3-19(13-6-8-14(9-7-13)20(21,22)23)10-4-5-16-18(26-27-28(16)19)15-11-17(29)25-12(2)24-15/h6-9,11H,3-5,10H2,1-2H3,(H,24,25,29)
InChIKeyYBBYMBYONQSBPJ-UHFFFAOYSA-N
XLogP3.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-methyl-4-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029175
4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029193
2-methyl-4-[(7R)-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029255
4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029182
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137107220
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026644
2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
CID 137026626
2-propyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691960
2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
CID 137107209
4-(4-tert-butylphenyl)-2-methyl-1H-pyrimidin-6-one
CID 135619683
2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 135004378
2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]-1H-pyrimidin-6-one
CID 137095323

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029163) is 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one is CCC1(c2ccc(C(F)(F)F)cc2)CCCc2c(-c3cc(=O)[nH]c(C)n3)nnn21.
What is the InChIKey of 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is YBBYMBYONQSBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-3-19(13-6-8-14(9-7-13)20(21,22)23)10-4-5-16-18(26-27-28(16)19)15-11-17(29)25-12(2)24-15/h6-9,11H,3-5,10H2,1-2H3,(H,24,25,29).
What are the key properties of 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 403.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).