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

C20H21ClF3N5O — CID 137029182

IUPAC4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(-c2cc(=O)[nH]c(C)n2)nnn1C(C)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H21ClF3N5O/c1-4-5-6-17-19(16-10-18(30)26-12(3)25-16)27-28-29(17)11(2)14-8-7-13(9-15(14)21)20(22,23)24/h7-11H,4-6H2,1-3H3,(H,25,26,30)
InChIKeyBJIIBGIOXABMLD-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.96
Rot. Bonds6

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

4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029182) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029182
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(-c2cc(=O)[nH]c(C)n2)nnn1C(C)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H21ClF3N5O/c1-4-5-6-17-19(16-10-18(30)26-12(3)25-16)27-28-29(17)11(2)14-8-7-13(9-15(14)21)20(22,23)24/h7-11H,4-6H2,1-3H3,(H,25,26,30)
InChIKeyBJIIBGIOXABMLD-UHFFFAOYSA-N
XLogP4.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106699
4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310087
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-[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
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
2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
CID 137026626
2-methyl-4-[5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
CID 137107209
4-[5-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxypentyl]-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 137281606
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137107220
2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]-1H-pyrimidin-6-one
CID 137095323
2-propyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691960
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029182) is 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one is CCCCc1c(-c2cc(=O)[nH]c(C)n2)nnn1C(C)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is BJIIBGIOXABMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-4-5-6-17-19(16-10-18(30)26-12(3)25-16)27-28-29(17)11(2)14-8-7-13(9-15(14)21)20(22,23)24/h7-11H,4-6H2,1-3H3,(H,25,26,30).
What are the key properties of 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 439.87 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).