N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

C10H11F3N6 — CID 72872339

IUPACN-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(NCCCn2ccnn2)n1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)9-15-4-2-8(17-9)14-3-1-6-19-7-5-16-18-19/h2,4-5,7H,1,3,6H2,(H,14,15,17)
InChIKeyCRHAWUUVLKELJN-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.59
Rot. Bonds5

About N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72872339) has the molecular formula C10H11F3N6 and a molecular weight of 272.23 g/mol. Its IUPAC name is N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72872339
Molecular FormulaC10H11F3N6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC NameN-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(NCCCn2ccnn2)n1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)9-15-4-2-8(17-9)14-3-1-6-19-7-5-16-18-19/h2,4-5,7H,1,3,6H2,(H,14,15,17)
InChIKeyCRHAWUUVLKELJN-UHFFFAOYSA-N
XLogP1.59
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72872339) is N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nccc(NCCCn2ccnn2)n1.
What is the InChIKey of N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is CRHAWUUVLKELJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6/c11-10(12,13)9-15-4-2-8(17-9)14-3-1-6-19-7-5-16-18-19/h2,4-5,7H,1,3,6H2,(H,14,15,17).
What are the key properties of N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 272.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72872339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).