N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

C9H9F3N6S — CID 72890810

IUPACN-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(NCCSc2cn[nH]n2)n1
InChIInChI=1S/C9H9F3N6S/c10-9(11,12)8-14-2-1-6(16-8)13-3-4-19-7-5-15-18-17-7/h1-2,5H,3-4H2,(H,13,14,16)(H,15,17,18)
InChIKeyPYYZXIQYLDHQRW-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.82
Rot. Bonds5

About N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72890810) has the molecular formula C9H9F3N6S and a molecular weight of 290.27 g/mol. Its IUPAC name is N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72890810
Molecular FormulaC9H9F3N6S
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC NameN-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(NCCSc2cn[nH]n2)n1
InChIInChI=1S/C9H9F3N6S/c10-9(11,12)8-14-2-1-6(16-8)13-3-4-19-7-5-15-18-17-7/h1-2,5H,3-4H2,(H,13,14,16)(H,15,17,18)
InChIKeyPYYZXIQYLDHQRW-UHFFFAOYSA-N
XLogP1.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72890810) is N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nccc(NCCSc2cn[nH]n2)n1.
What is the InChIKey of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PYYZXIQYLDHQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6S/c10-9(11,12)8-14-2-1-6(16-8)13-3-4-19-7-5-15-18-17-7/h1-2,5H,3-4H2,(H,13,14,16)(H,15,17,18).
What are the key properties of N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 290.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72890810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).