2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H19F3N6O — CID 154785649

IUPAC2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1cc(=O)n2[nH]c(N)nc2n1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N6O/c1-22(10-4-2-8(3-5-10)14(15,16)17)7-9-6-11(24)23-13(19-9)20-12(18)21-23/h6,8,10H,2-5,7H2,1H3,(H3,18,19,20,21)
InChIKeyVUKWYFAFJIIJNC-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.55
Rot. Bonds3

About 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 154785649) has the molecular formula C14H19F3N6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID154785649
Molecular FormulaC14H19F3N6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1cc(=O)n2[nH]c(N)nc2n1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N6O/c1-22(10-4-2-8(3-5-10)14(15,16)17)7-9-6-11(24)23-13(19-9)20-12(18)21-23/h6,8,10H,2-5,7H2,1H3,(H3,18,19,20,21)
InChIKeyVUKWYFAFJIIJNC-UHFFFAOYSA-N
XLogP1.55
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 154785649) is 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(Cc1cc(=O)n2[nH]c(N)nc2n1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VUKWYFAFJIIJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O/c1-22(10-4-2-8(3-5-10)14(15,16)17)7-9-6-11(24)23-13(19-9)20-12(18)21-23/h6,8,10H,2-5,7H2,1H3,(H3,18,19,20,21).
What are the key properties of 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 344.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[methyl-[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 154785649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).