N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol

C17H19ClF3N5O2 — CID 145221152

IUPACN-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol
SMILESCC(C)O.Cc1cc(NCc2ccc(OC(F)(F)F)cc2Cl)n2ncnc2n1
InChIInChI=1S/C14H11ClF3N5O.C3H8O/c1-8-4-12(23-13(22-8)20-7-21-23)19-6-9-2-3-10(5-11(9)15)24-14(16,17)18;1-3(2)4/h2-5,7,19H,6H2,1H3;3-4H,1-2H3
InChIKeyVYXNTAMQUUYTII-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.98
Rot. Bonds4

About N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol

N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol (PubChem CID 145221152) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol
PubChem CID145221152
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC NameN-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol
SMILESCC(C)O.Cc1cc(NCc2ccc(OC(F)(F)F)cc2Cl)n2ncnc2n1
InChIInChI=1S/C14H11ClF3N5O.C3H8O/c1-8-4-12(23-13(22-8)20-7-21-23)19-6-9-2-3-10(5-11(9)15)24-14(16,17)18;1-3(2)4/h2-5,7,19H,6H2,1H3;3-4H,1-2H3
InChIKeyVYXNTAMQUUYTII-UHFFFAOYSA-N
XLogP3.98
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol?
The IUPAC name of N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol (CID 145221152) is N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol is CC(C)O.Cc1cc(NCc2ccc(OC(F)(F)F)cc2Cl)n2ncnc2n1.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol?
The InChIKey is VYXNTAMQUUYTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O.C3H8O/c1-8-4-12(23-13(22-8)20-7-21-23)19-6-9-2-3-10(5-11(9)15)24-14(16,17)18;1-3(2)4/h2-5,7,19H,6H2,1H3;3-4H,1-2H3.
What are the key properties of N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol?
N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol has a molecular weight of 417.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;propan-2-ol is sourced from PubChem (CID 145221152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).