N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H17F2N5O — CID 133350697

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(NC(C)c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C16H17F2N5O/c1-9-10(2)22-16-19-8-20-23(16)14(9)21-11(3)12-4-6-13(7-5-12)24-15(17)18/h4-8,11,15,21H,1-3H3
InChIKeyQDCXRNUYJLVUQZ-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.52
Rot. Bonds5

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133350697) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133350697
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(NC(C)c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C16H17F2N5O/c1-9-10(2)22-16-19-8-20-23(16)14(9)21-11(3)12-4-6-13(7-5-12)24-15(17)18/h4-8,11,15,21H,1-3H3
InChIKeyQDCXRNUYJLVUQZ-UHFFFAOYSA-N
XLogP3.52
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133350697) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(NC(C)c2ccc(OC(F)F)cc2)c1C.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QDCXRNUYJLVUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c1-9-10(2)22-16-19-8-20-23(16)14(9)21-11(3)12-4-6-13(7-5-12)24-15(17)18/h4-8,11,15,21H,1-3H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 333.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133350697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).