N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H12ClF2N5 — CID 51347101

IUPACN-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)(F)F)nc2n1
InChIInChI=1S/C14H12ClF2N5/c1-8-7-11(19-10-5-3-9(15)4-6-10)22-13(18-8)20-12(21-22)14(2,16)17/h3-7,19H,1-2H3
InChIKeyRIOPTIZLYYUGNM-UHFFFAOYSA-N
MW323.73 g/mol
LogP3.94
Rot. Bonds3

About N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347101) has the molecular formula C14H12ClF2N5 and a molecular weight of 323.73 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347101
Molecular FormulaC14H12ClF2N5
Molecular Weight323.73 g/mol
Exact Mass323.07
IUPAC NameN-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)(F)F)nc2n1
InChIInChI=1S/C14H12ClF2N5/c1-8-7-11(19-10-5-3-9(15)4-6-10)22-13(18-8)20-12(21-22)14(2,16)17/h3-7,19H,1-2H3
InChIKeyRIOPTIZLYYUGNM-UHFFFAOYSA-N
XLogP3.94
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347101) is N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)(F)F)nc2n1.
What is the InChIKey of N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RIOPTIZLYYUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N5/c1-8-7-11(19-10-5-3-9(15)4-6-10)22-13(18-8)20-12(21-22)14(2,16)17/h3-7,19H,1-2H3.
What are the key properties of N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 323.73 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).