N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

C15H12F3N5O — CID 14685676

IUPACN-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(-c2nccc3nc(NCC4CO4)nn23)c1
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)10-3-1-2-9(6-10)13-19-5-4-12-21-14(22-23(12)13)20-7-11-8-24-11/h1-6,11H,7-8H2,(H,20,22)
InChIKeySKVOVMLKPTXVCV-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.62
Rot. Bonds4

About N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (PubChem CID 14685676) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
PubChem CID14685676
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC NameN-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(-c2nccc3nc(NCC4CO4)nn23)c1
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)10-3-1-2-9(6-10)13-19-5-4-12-21-14(22-23(12)13)20-7-11-8-24-11/h1-6,11H,7-8H2,(H,20,22)
InChIKeySKVOVMLKPTXVCV-UHFFFAOYSA-N
XLogP2.62
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The IUPAC name of N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (CID 14685676) is N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.
What is the SMILES notation for N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The canonical SMILES for N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is FC(F)(F)c1cccc(-c2nccc3nc(NCC4CO4)nn23)c1.
What is the InChIKey of N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The InChIKey is SKVOVMLKPTXVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c16-15(17,18)10-3-1-2-9(6-10)13-19-5-4-12-21-14(22-23(12)13)20-7-11-8-24-11/h1-6,11H,7-8H2,(H,20,22).
What are the key properties of N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine has a molecular weight of 335.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxiran-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is sourced from PubChem (CID 14685676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).