N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H16Cl2F3N5O — CID 133272470

IUPACN-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1cc(NCC2(c3ccc(Cl)cc3Cl)CCOCC2)n2ncnc2n1
InChIInChI=1S/C18H16Cl2F3N5O/c19-11-1-2-12(13(20)7-11)17(3-5-29-6-4-17)9-24-15-8-14(18(21,22)23)27-16-25-10-26-28(15)16/h1-2,7-8,10,24H,3-6,9H2
InChIKeyZNKSMGVVSZVKGA-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.61
Rot. Bonds4

About N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133272470) has the molecular formula C18H16Cl2F3N5O and a molecular weight of 446.26 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133272470
Molecular FormulaC18H16Cl2F3N5O
Molecular Weight446.26 g/mol
Exact Mass445.07
IUPAC NameN-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1cc(NCC2(c3ccc(Cl)cc3Cl)CCOCC2)n2ncnc2n1
InChIInChI=1S/C18H16Cl2F3N5O/c19-11-1-2-12(13(20)7-11)17(3-5-29-6-4-17)9-24-15-8-14(18(21,22)23)27-16-25-10-26-28(15)16/h1-2,7-8,10,24H,3-6,9H2
InChIKeyZNKSMGVVSZVKGA-UHFFFAOYSA-N
XLogP4.61
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133272351
N-(cyclohexylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227275
N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-6-methylpyrazin-2-amine
CID 133468648
5-ethyl-N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133311521
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133293285
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133277580
N-[2-(2-methoxypyrimidin-5-yl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 154765285
N-cyclopentyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1429528
N-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 154771631
N-quinolin-2-yl-N'-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine
CID 133274103
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 78898466
(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine
CID 100619389

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133272470) is N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is FC(F)(F)c1cc(NCC2(c3ccc(Cl)cc3Cl)CCOCC2)n2ncnc2n1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZNKSMGVVSZVKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5O/c19-11-1-2-12(13(20)7-11)17(3-5-29-6-4-17)9-24-15-8-14(18(21,22)23)27-16-25-10-26-28(15)16/h1-2,7-8,10,24H,3-6,9H2.
What are the key properties of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 446.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133272470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).