N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H12F3N5 — CID 54419205

IUPACN,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N(C)C)c1-c1c(F)ccc(F)c1F
InChIInChI=1S/C14H12F3N5/c1-7-10(11-8(15)4-5-9(16)12(11)17)13(21(2)3)22-14(20-7)18-6-19-22/h4-6H,1-3H3
InChIKeyVZPLNAZAAOEHGH-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.58
Rot. Bonds2

About N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 54419205) has the molecular formula C14H12F3N5 and a molecular weight of 307.28 g/mol. Its IUPAC name is N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID54419205
Molecular FormulaC14H12F3N5
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC NameN,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N(C)C)c1-c1c(F)ccc(F)c1F
InChIInChI=1S/C14H12F3N5/c1-7-10(11-8(15)4-5-9(16)12(11)17)13(21(2)3)22-14(20-7)18-6-19-22/h4-6H,1-3H3
InChIKeyVZPLNAZAAOEHGH-UHFFFAOYSA-N
XLogP2.58
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 54419205) is N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(N(C)C)c1-c1c(F)ccc(F)c1F.
What is the InChIKey of N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VZPLNAZAAOEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5/c1-7-10(11-8(15)4-5-9(16)12(11)17)13(21(2)3)22-14(20-7)18-6-19-22/h4-6H,1-3H3.
What are the key properties of N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 307.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-6-(2,3,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 54419205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).