5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H20F3N5O — CID 50748801

IUPAC5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)[nH]n3c2=O)cc1
InChIInChI=1S/C22H20F3N5O/c1-13-6-8-15(9-7-13)10-18-14(2)27-21-28-19(29-30(21)20(18)31)12-26-17-5-3-4-16(11-17)22(23,24)25/h3-9,11,26H,10,12H2,1-2H3,(H,27,28,29)
InChIKeyMNADITPCUFAOOZ-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.26
Rot. Bonds5

About 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748801) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748801
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)[nH]n3c2=O)cc1
InChIInChI=1S/C22H20F3N5O/c1-13-6-8-15(9-7-13)10-18-14(2)27-21-28-19(29-30(21)20(18)31)12-26-17-5-3-4-16(11-17)22(23,24)25/h3-9,11,26H,10,12H2,1-2H3,(H,27,28,29)
InChIKeyMNADITPCUFAOOZ-UHFFFAOYSA-N
XLogP4.26
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748801) is 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MNADITPCUFAOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-13-6-8-15(9-7-13)10-18-14(2)27-21-28-19(29-30(21)20(18)31)12-26-17-5-3-4-16(11-17)22(23,24)25/h3-9,11,26H,10,12H2,1-2H3,(H,27,28,29).
What are the key properties of 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 427.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).