N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine

C16H15F3N6 — CID 130302292

IUPACN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine
SMILESCCc1cnc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)nc1
InChIInChI=1S/C16H15F3N6/c1-2-10-6-20-16(21-7-10)22-8-11-9-25(24-23-11)12-3-4-14(17)13(5-12)15(18)19/h3-7,9,15H,2,8H2,1H3,(H,20,21,22)
InChIKeySOSUBIQNRCZYSX-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.31
Rot. Bonds6

About N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine

N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine (PubChem CID 130302292) has the molecular formula C16H15F3N6 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine
PubChem CID130302292
Molecular FormulaC16H15F3N6
Molecular Weight348.33 g/mol
Exact Mass348.13
IUPAC NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine
SMILESCCc1cnc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)nc1
InChIInChI=1S/C16H15F3N6/c1-2-10-6-20-16(21-7-10)22-8-11-9-25(24-23-11)12-3-4-14(17)13(5-12)15(18)19/h3-7,9,15H,2,8H2,1H3,(H,20,21,22)
InChIKeySOSUBIQNRCZYSX-UHFFFAOYSA-N
XLogP3.31
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine?
The IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine (CID 130302292) is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine.
What is the SMILES notation for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine?
The canonical SMILES for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine is CCc1cnc(NCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)nc1.
What is the InChIKey of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine?
The InChIKey is SOSUBIQNRCZYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6/c1-2-10-6-20-16(21-7-10)22-8-11-9-25(24-23-11)12-3-4-14(17)13(5-12)15(18)19/h3-7,9,15H,2,8H2,1H3,(H,20,21,22).
What are the key properties of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine?
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine has a molecular weight of 348.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine is sourced from PubChem (CID 130302292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).