5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one

C16H14F3N5O — CID 145156764

IUPAC5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one
SMILESCc1c(-c2n[nH]c(C(C)c3ccc(C(F)(F)F)cc3)n2)nc[nH]c1=O
InChIInChI=1S/C16H14F3N5O/c1-8(10-3-5-11(6-4-10)16(17,18)19)13-22-14(24-23-13)12-9(2)15(25)21-7-20-12/h3-8H,1-2H3,(H,20,21,25)(H,22,23,24)
InChIKeyKKMSAFWQQDTXRK-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.03
Rot. Bonds3

About 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one

5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 145156764) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one
PubChem CID145156764
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one
SMILESCc1c(-c2n[nH]c(C(C)c3ccc(C(F)(F)F)cc3)n2)nc[nH]c1=O
InChIInChI=1S/C16H14F3N5O/c1-8(10-3-5-11(6-4-10)16(17,18)19)13-22-14(24-23-13)12-9(2)15(25)21-7-20-12/h3-8H,1-2H3,(H,20,21,25)(H,22,23,24)
InChIKeyKKMSAFWQQDTXRK-UHFFFAOYSA-N
XLogP3.03
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

US10358435, Example 60
CID 146676795
US10358435, Example 61
CID 146676796
6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883978
2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide
CID 136570955
7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
CID 71270295
4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029178
4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029191
4-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029192
2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029194
2-methyl-4-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029196
4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029230
4-[5-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029251

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one (CID 145156764) is 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one is Cc1c(-c2n[nH]c(C(C)c3ccc(C(F)(F)F)cc3)n2)nc[nH]c1=O.
What is the InChIKey of 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one?
The InChIKey is KKMSAFWQQDTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-8(10-3-5-11(6-4-10)16(17,18)19)13-22-14(24-23-13)12-9(2)15(25)21-7-20-12/h3-8H,1-2H3,(H,20,21,25)(H,22,23,24).
What are the key properties of 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one?
5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 349.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 145156764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).